1-Tridecanol C13H28O structure

C13H28O structure
Molecular Formula C13H28O
Average mass 200.361 Da
Density 0.8±0.1 g/cm3
Boiling Point 272.1±3.0 °C at 760 mmHg
Flash Point 121.1±4.6 °C
Molar Refractivity 63.8±0.3 cm3
Polarizability 25.3±0.5 10-24cm3
Surface Tension 30.6±3.0 dyne/cm
Molar Volume 240.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1556 (estimated with error: 41) NIST Spectra mainlib_351785, replib_232746, replib_115684, replib_163483
      1563.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 220 C; CAS no: 112709; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1585.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.4 mm; Column length: 27 m; Column type: Capillary; Start T: 200 C; CAS no: 112709; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1565 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 240 C; CAS no: 112709; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1577 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 240 C; CAS no: 112709; Active phase: CP Sil 5 CB; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1560 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 112709; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      1563 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 112709; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      2033 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 112709; Active phase: CP-Wax; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
    • Retention Index (Lee):

      220.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 112709; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      266.83 (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: 112709; 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
      268.36 (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: 112709; 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):

      1547 (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; Start time: 2 min; CAS no: 112709; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Jerkovic, I.; Mastelic, J.; Marijanovic, Z., Bound volatile compounds and essential oil from the fruit of Maclura pomifera (Raf.) Schneid. (osage orange), Flavour Fragr. J., 22, 2007, 84-88.) NIST Spectra nist ri
      1565 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.39 mm; Column length: 25 m; Column type: Capillary; CAS no: 112709; Active phase: CP Sil 5 CB; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Son, P.T.; Giang, P.M.; Kaul, V.K., Constituents of the essential oil from the fruits of Zanthoxylum rhetsoides Drake from Vietnam and from the aerial parts of Zanthoxylum alatum Roxb. from India, Flavour Fragr. J., 14, 1999, 225-229.) NIST Spectra nist ri
      1577 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 112709; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 112709; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890., 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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 112709; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Smith, D.; Buchbauer, G., Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry, J. Agric. Food Chem., 50, 2002, 4643-4646., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 112709; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Ngassoum, M.B.; Geissler, M., Aroma compound analysis of Piper nigrum and Piper guineense essential oils from Cameroon using solid-phase microextraction-gas chromatography, solid-phase microextraction-gas chromatography-mass spectrometry and olfactometry, J. Chromatogr. A, 976, 2002, 265-275., 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: 112709; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Matthews, M.A.; Rule, D.C.; Field, R.A., Effect of beef packaging method on volatile compounds developed by oven roasting or microwave cooking, J. Agric. Food Chem., 43, 1995, 773-778.) NIST Spectra nist ri
      1585 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 112709; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890., 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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 112709; Active phase: HP-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Saidana, D.; Mahjoub, M.A.; Boussaada, O.; Chriaa, J.; Cheraif, I.; Daami, M.; Mighri, Z.; Helal, A.N., Chemical composition and antimicrobial activity of volatile compounds of Tamarix boveana (Tamaricaceae), Microbiol. Res., 163, 2008, 445-455.) NIST Spectra nist ri
      1593 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 35 C; End T: 240 C; End time: 10 min; Start time: 7 min; CAS no: 112709; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Gogus, F.; Ozel, M.Z.; Lewis, A.C., The Effect of Various Drying Techniques on Apricot Volatiles Analysed Using Direct Desorption-GC-TOF/MS, Talanta, 73, 2007, 321-325.) NIST Spectra nist ri
      1580 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 112709; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
      1569 (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: 3 K/min; Start T: 60 C; End T: 250 C; CAS no: 112709; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Limberger, R.P.; Simoes-Pires, C.; Sobral, M.; Menu, C.; Bessiere, J.-M.; Henriques, A.T., Essential oils from some Myrceugenia species (Myrtaceae), Flavour Fragr. J., 17, 2002, 341-344.) NIST Spectra nist ri
      1599 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35 0C (5 min) ^ 8 0C/min -> 200 0C ^ 2 0C/min -> 250 0C; CAS no: 112709; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Um, K.W.; Bailey, M.E.; Clarke, A.D.; Chao, R.R., Concentration and identification of volatile compounds from heated beef fat using supercritical CO2 extraction-gas liquid chromatography/mass spectrometry, J. Agric. Food Chem., 40(9), 1992, 1641-1646.) NIST Spectra nist ri
      2077 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C (10min) => 4C/min => 220C (10min) => 1C/min => 240C; CAS no: 112709; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121.) NIST Spectra nist ri
      2041 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 112709; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 112709; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636.) NIST Spectra nist ri
    • Retention Index (Linear):

      1585.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 112709; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1612 (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: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 112709; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dugo, P.; Mondello, L.; Favoino, O.; Cicero, L.; Rodriguez Zenteno, N.A.; Dugo, G., Characterization of cold-pressed Mexican dancy tangerine oils, Flavour Fragr. J., 20, 2005, 60-66.) NIST Spectra nist ri
      1575 (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: 60 C; End T: 280 C; Start time: 5 min; CAS no: 112709; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T., A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae), Phytochemistry, 57, 2001, 235-244.) NIST Spectra nist ri
      1572 (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: 50 C; End T: 280 C; Start time: 5 min; CAS no: 112709; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T., Volatile constituents of Cerastium candidissimum, a Greek endemic species, Flavour Fragr. J., 15, 2000, 174-176.) NIST Spectra nist ri
      2076 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 112709; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646.) 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: 272.1±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.3±6.0 kJ/mol
Flash Point: 121.1±4.6 °C
Index of Refraction: 1.443
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16352.24
ACD/KOC (pH 5.5): 36113.19
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16352.24
ACD/KOC (pH 7.4): 36113.19
Polar Surface Area: 20 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 240.6±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) = 5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 288.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000237 (Modified Grain method)
 MP (exp database): 32.5 deg C
 BP (exp database): 152 @ 14 mm Hg deg C
 VP (exp database): 4.36E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000517 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.533
 log Kow used: 5.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.4366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-004 atm-m3/mole
 Group Method: 2.18E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.378E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.26 (KowWin est)
 Log Kaw used: -2.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.541
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9193
 Biowin2 (Non-Linear Model) : 0.9579
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2147 (weeks )
 Biowin4 (Primary Survey Model) : 3.9572 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8706
 Biowin6 (MITI Non-Linear Model): 0.9488
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8834
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0689 Pa (0.000517 mm Hg)
 Log Koa (Koawin est ): 7.541
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.35E-005 
 Octanol/air (Koa) model: 8.53E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00157 
 Mackay model : 0.00347 
 Octanol/air (Koa) model: 0.000682 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.6075 E-12 cm3/molecule-sec
 Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.546 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 603.4
 Log Koc: 2.781 

 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 = 2.351 (BCF = 224.3)
 log Kow used: 5.26 (estimated)

 Volatilization from Water:
 Henry LC: 0.000128 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.919 hours
 Half-Life from Model Lake : 205.1 hours (8.545 days)

 Removal In Wastewater Treatment:
 Total removal: 84.60 percent
 Total biodegradation: 0.71 percent
 Total sludge adsorption: 83.23 percent
 Total to Air: 0.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.05 13.1 1000 
 Water 13.6 360 1000 
 Soil 58.5 720 1000 
 Sediment 26.9 3.24e+003 0 
 Persistence Time: 593 hr




 

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