Pristane C19H40 structure – Flashcards

Flashcard maker : Jay Barber

C19H40 structure
Molecular Formula C19H40
Average mass 268.521 Da
Density 0.8±0.1 g/cm3
Boiling Point 296.0±0.0 °C at 760 mmHg
Flash Point 140.7±12.3 °C
Molar Refractivity 89.9±0.3 cm3
Polarizability 35.6±0.5 10-24cm3
Surface Tension 26.2±3.0 dyne/cm
Molar Volume 343.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -99 °C Indofine
      [05-1504]
      ,
      [05-1504]
      -99 °C Biosynth W-201712
      -99 °C Indofine
      [05-1504]
      ,
      [05-1504]
      ,
      [05-1504]
      -100 °C FooDB FDB012991, FDB012992
    • Experimental Boiling Point:

      296 °C Oxford University Chemical Safety Data (No longer updated) More details
      296 °C Biosynth W-201712
      10 °C / 158 mmHg (53.6411 °C / 760 mmHg)
      FooDB FDB012991, FDB012992
    • Experimental Flash Point:

      110 °C Biosynth W-201712
    • Experimental Gravity:

      0.783 g/mL Biosynth W-201712
      110 g/mL Biosynth W-201712
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -99 °C TCI T0149
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible withstrong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      GHS07 Biosynth W-201712
      H315; H319 Biosynth W-201712
      P305+P351+P338 Biosynth W-201712
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-201712
  • Gas Chromatography
    • Retention Index (Kovats):

      1653 (estimated with error: 39) NIST Spectra mainlib_229566, replib_149898
      1709 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 1921706; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Koreshkova, R.I.; Telkova, M.S., Gas Chromatography of Isoprenoid Alkanes, J. Chromatogr., 104, 1975, 337-349., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 1921706; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 1921706; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1708 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 1921706; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1707 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(1.5min)=> 20C/min=>130C => 4C/min=> 315C (90min); CAS no: 1921706; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Kenig, F.; Simons, D.-J.H.; Crich, D.; Cowen, J.P.; Ventura, G.T.; Rehbein-Khalily, T., Structure and distribution of branched aliphatic alkanes with quaternary carbon atoms in Cenomanian and Turonian black shales of Pasquia Hills (Saskatchewan, Canada), Org. Geochem., 36, 2005, 117-138.) NIST Spectra nist ri
      1681 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1682 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1684 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1685 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1687 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Koreshkova, R.I.; Telkova, M.S., Gas Chromatography of Isoprenoid Alkanes, J. Chromatogr., 104, 1975, 337-349., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1688 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1692 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1697 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 1921706; Active phase: n-Dotriacontane; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1681.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 1921706; Active phase: Apiezon L; Data type: Kovats RI; Authors: Fisch, I.; Olacsi, I.; Takacs, J.; Voros, J., Pyrolysis and gas chromatographic examination of phytol and isoprenoid hydrocarbons. Pre-calculation of retention indices by computer, J. Anal. Appl. Pyrolysis, 1, 1980, 275-295.) NIST Spectra nist ri
    • Retention Index (Lee):

      283.84 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 1921706; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      288.01 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 1921706; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1696 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 15 min; Start time: 2 min; CAS no: 1921706; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Mastelic, J.; Jerkovic, I.; Mesic, M., Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L., Flavour Fragr. J., 21, 2006, 306-313.) NIST Spectra nist ri
      1710 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1921706; Data type: Normal alkane RI; Authors: Cripps, G.C., Biogenic hydrocarbons in the particulate material of the water column of the Bellingshausen Sea, Antarctica, in the region of the marginal ice zone, Deep-Sea Res. II, 42(4-5), 1995, 1123-1135.) NIST Spectra nist ri
      1704 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 1921706; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Hamilton, B.L.; Matthews, M.A.; Rule, D.C.; Field, R.A., Isolation and identification of volatiles and condensable material in raw beef with supercritical carbon dioxide extraction, J. Agric. Food Chem., 41(11), 1993, 1974-1981.) NIST Spectra nist ri
      1684 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1921706; Active phase: Squalane; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri
      1692 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1921706; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1685 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 280 C; CAS no: 1921706; Active phase: Apieson L; Carrier gas: He; Substrate: Gas-Chrom Q; Data type: Normal alkane RI; Authors: Albaiges, J.; Borbon, J.; Gassiot, M., Gas chromatographic-mass spectrometric identification of geochemically significant isoalkane hydrocarbons, J. Chromatogr., 204, 1981, 491-498.) NIST Spectra nist ri
      1687 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 1921706; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Douglas, A.G.; Blumer, M.; Eglinton, G.; Douraghi-Zadeh, K., Gas chromatographic-mass spectrometric characterization of naturally-occurring acyclic isoprenoid carboxylic acids, Tetrahedron, 27, 1971, 1071-1092.) NIST Spectra nist ri
    • Retention Index (Linear):

      1712 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 1921706; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) NIST Spectra nist ri
      1708 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Heat rate: 0.5 K/min; Start T: 60 C; End T: 280 C; CAS no: 1921706; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Berthou, F.; Friocourt, M.P., Gas Chromatographic Separation of Diastereomeric Isoprenoids as Molecular Markers of Oil Pollution, J. Chromatogr., 219, 1981, 393-402.) NIST Spectra nist ri
      1710 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Heat rate: 0.5 K/min; Start T: 60 C; End T: 280 C; CAS no: 1921706; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Berthou, F.; Friocourt, M.P., Gas Chromatographic Separation of Diastereomeric Isoprenoids as Molecular Markers of Oil Pollution, J. Chromatogr., 219, 1981, 393-402.) NIST Spectra nist ri
      1703 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=> 120C/min => 60C1.5C/min =>100C =>5C/min =>280C; CAS no: 1921706; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Turchini, G.M.; Giani, I.; Caprino, F.; Moretti, V.M.; Valfre, F., Discrimination of origin of farmed trout by means of biometrical parameters, fillet composition and flavor volatile compounds, Ital. J. Anim. Sci., 3, 2004, 123-140., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 0 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 1921706; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 69, 2005, 233-242.) NIST Spectra nist ri
      1702 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 1921706; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) NIST Spectra nist ri
      1664 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 260 C; End time: 5 min; CAS no: 1921706; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Rannou, C.; Prost, C.; Robin, J.; Serot, T., Characterization of Aroma-Active Compounds in Rainbow Trout (Oncorhynchus mykiss) Eliciting an Off-Odor, J. Agric. Food Chem., 54, 2006, 9496-9502.) NIST Spectra nist ri
      1655 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min =>70C =>4C/min=>150C =>10C/min =>250C; CAS no: 1921706; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.L.; Prost, C.; Demaimay, M., Identification and origin of the character-impact compounds of raw oyster Crassostrea gigas, J. Sci. Food Agric., 82, 2002, 1652-1660.) NIST Spectra nist ri
      1669 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 1921706; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 49, 2001, 192-202.) NIST Spectra nist ri
      1671 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 1921706; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri
      1672 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 1921706; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 195 C; End time: 40 min; Start time: 5 min; CAS no: 1921706; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Cadwallader, K.R., Volatile components in blue crab (Callinectes sapidus) meat and processing by-product, J. Food Sci., 58(6), 1993, 1203-1207.) NIST Spectra nist ri
      1670 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 1921706; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 296.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.4±0.8 kJ/mol
Flash Point: 140.7±12.3 °C
Index of Refraction: 1.436
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 10.11
ACD/LogD (pH 5.5): 8.75
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1376782.88
ACD/LogD (pH 7.4): 8.75
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1376782.88
Polar Surface Area: 0 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 343.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 9.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 286.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00438 (Modified Grain method)
 BP (exp database): 296 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.297e-005
 log Kow used: 9.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.0046e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.79E+001 atm-m3/mole
 Group Method: 3.15E+002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.922E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.38 (KowWin est)
 Log Kaw used: 3.443 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.937
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6197
 Biowin2 (Non-Linear Model) : 0.3091
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6058 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4603 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1578
 Biowin6 (MITI Non-Linear Model): 0.1620
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0708
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.6700
 BioHC Half-Life (days) : 46.7759

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.584 Pa (0.00438 mm Hg)
 Log Koa (Koawin est ): 5.937
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.14E-006 
 Octanol/air (Koa) model: 2.12E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000186 
 Mackay model : 0.000411 
 Octanol/air (Koa) model: 1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.3636 E-12 cm3/molecule-sec
 Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.268 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000298 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.307E+005
 Log Koc: 5.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 9.38 (estimated)

 Volatilization from Water:
 Henry LC: 67.9 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.672 hours
 Half-Life from Model Lake : 155.6 hours (6.485 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.09 percent
 Total biodegradation: 0.57 percent
 Total sludge adsorption: 81.76 percent
 Total to Air: 13.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.147 10.5 1000 
 Water 1.92 900 1000 
 Soil 27.3 1.8e+003 1000 
 Sediment 70.6 8.1e+003 0 
 Persistence Time: 3.07e+003 hr




 

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