Isopropyl myristate C17H34O2 structure

C17H34O2 structure
Molecular Formula C17H34O2
Average mass 270.451 Da
Density 0.9±0.1 g/cm3
Boiling Point 319.9±0.0 °C at 760 mmHg
Flash Point 144.1±8.8 °C
Molar Refractivity 82.5±0.3 cm3
Polarizability 32.7±0.5 10-24cm3
Surface Tension 29.7±3.0 dyne/cm
Molar Volume 313.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1814 (estimated with error: 47) NIST Spectra mainlib_107374, replib_71211, replib_154575, replib_229560, replib_285537
      1836 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 110270; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Verma, S.C.; Dhawan, S.; Khan, M.; Ramesh, S.; Singh, S.C.; Yadav, A.; Srivastava, S.K., Essential oil composition of Murraya exotica from the plains of northern India, Flavour Fragr. J., 21, 2006, 140-142.) NIST Spectra nist ri
      1827 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 3 min; CAS no: 110270; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V., Volatile composition of Curcuma angustifolia Roxb. rhizome from central and southern India, Flavour Fragr. J., 21, 2006, 423-426.) NIST Spectra nist ri
      1812.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 110270; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1837 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 110270; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V., Bud and leaf essential oil composition of Syzygium aromaticum from India and Madagascar, Flavour Fragr. J., 20, 2005, 51-53.) NIST Spectra nist ri
      1809 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30c (1.5min) => 20C/min => 55C =>6C/min => 200C(10min); CAS no: 110270; Active phase: RSL-150; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buchbauer, G.; Nikiforov, A.; Remberg, B., Headspace constituents of opium, Planta Medica, 60(2), 1994, 181-183.) NIST Spectra nist ri
      1814 (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: 110270; 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.) NIST Spectra nist ri
      1827 (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: 110270; 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.) NIST Spectra nist ri
      1832 (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: 110270; 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., 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: 220 C; CAS no: 110270; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Akbarzadeh, M.; Changizi, S., Essential oils composition of Stachys byzantina, S. inflata, S. lavandulifolia and S. laxa from Iran, Flavour Fragr. J., 21, 2006, 300-303.) NIST Spectra nist ri
      1828.4 (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: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 110270; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1843 (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 (10min) => 3C/min => 120C => 10C/min =>250C (5min); CAS no: 110270; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Astiasaran, I.; Bello, J., Influence of the simultaneous addition of the protease flavourzyme and the lipase novozyme 677BG on dry fermented sausage compounds extracted by SDE and analyzed by GC-MS, J. Agric. Food Chem., 48, 2000, 2395-2400.) NIST Spectra nist ri
      2025 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>2C/min =>60C =>5C/min =>200C =>25C/min =>250C (10min); CAS no: 110270; Active phase: CP-Wax 52CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsakiris, A.; Sipsas, V.; Bekatorou, A.; Mallouchos, A.; Koutinas, A.A., Red wine making by immobilized cells and influence on volatile composition, J. Agric. Food Chem., 52, 2004, 1357-1363.) NIST Spectra nist ri
      2040 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 25 min; Start time: 5 min; CAS no: 110270; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dregus, M.; Engel, K.-H., Volatile constituents of uncooked Rhubarb (Rheum rhabarbarum L.) stalks, J. Agric. Food Chem., 51, 2003, 6530-6536.) NIST Spectra nist ri
      2036.5 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 40 C; End T: 180 C; End time: 15 min; Start time: 5 min; CAS no: 110270; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Ramos, E.; Valero, E.; Ibanez, E.; Reglero, G.; Tabera, J., Obtention of a brewed coffee aroma extract by an optimized supercritical CO2-based process, J. Agric. Food Chem., 46, 1998, 4011-4016.) NIST Spectra nist ri
      2045 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(5min)=>4C/min=> 150C => 8C/min =>240C(12min); CAS no: 110270; Active phase: NB-351; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kerrola, K.; Kallio, H., Volatile compounds and odor characteristics of carbon dioxide extract of coriander (Coriandrum sativum L.) fruits, J. Agric. Food Chem., 41, 1993, 785-790.) NIST Spectra nist ri
    • Retention Index (Linear):

      1826 (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(2min) =>4C/min =>220C=>20C/min =>280C; CAS no: 110270; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Andrade, M.S.; Sampaio, T.S.; Nogueira, P.C.L.; Ribeiro, A.S.; Bittrich, V.; Amaral, M.C.E., Volatile compounds of the leaves, flowers and fruits of Kielmeyera rugosa Choisy (Clusiaceae), Flavour Fragr. J., 22, 2007, 49-52.) NIST Spectra nist ri
      1823 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 8 min; CAS no: 110270; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Benkaci-Ali, F.; Baaliouamer, A.; Meklati, B.Y.; Chemat, F., Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation, Flavour Fragr. J., 22, 2007, 148-153.) NIST Spectra nist ri
      1812 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 20 min; CAS no: 110270; Active phase: Optima 5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chosson, E.; Verite, P.; Blanckaert, A.; Seguin, E.; Litaudon, M.; Sevenet, T., Non polar compounds from the bark of Sarcomelicope follicularis, Biochem. Syst. Ecol., 31, 2003, 1185-1188., 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: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 110270; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 22, 2007, 53-60.) NIST Spectra nist ri
      1830 (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: 260 C; CAS no: 110270; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Banani, A., Volatile oil constituents of Haplophyllum tuberculatum (Forssk.) A. Juss. (Rutaceae) from Iran, J. Essent. Oil Res., 18, 2006, 355-356.) NIST Spectra nist ri
      1816 (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(2min) =>4C/min =>220C=>20C/min =>280C; CAS no: 110270; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sampaio, T.S.; Nogueira, P.C.L., Volatile components of mangaba fruit (Hancornia speciosa Gomes) at three stages of maturity, Food Chem., 95, 2006, 606-610.) NIST Spectra nist ri
      1829 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 290 C; CAS no: 110270; Active phase: HP-5; Data type: Linear RI; Authors: Magalhaes, A.F.; Ruiz, A.L.T.G.; Flach, A.; Faria, A.D.; Magalhaes, E.G.; Amaral, M.C.E., Floral scent of Eleocharis elegans (Kunth) Roem. & Schult. (Cyperaceae), Biochem. Syst. Ecol., 33, 2005, 675-679.) NIST Spectra nist ri
      1817 (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: 310 C; CAS no: 110270; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Singer, R.B.; Flach, A.; Koehler, S.; Marsaioli, A.J.; Amaral, M.C.E., Sexual Mimicry in Mormolyca ringens (Lindl.) Schltr. (Orchidaceae: Maxillariinae), Ann. Bot. Rome, 93, 2004, 755-762., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 280 C; End time: 0 min; Start time: 0 min; CAS no: 110270; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Casoli, A.; Musini, P.C.; Palla, G., Gas chromatographic-mass spectrometric approach to the problem of characterizing binding media in paintings, J. Chromatogr. A, 731, 1996, 237-246.) NIST Spectra nist ri
      1831 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 110270; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of ‘Kensington Pride’ mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri
      1827 (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: 110270; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Demetzos, C.; Lazari, D.; Sokovic, M., Essential oil analysis and antimicrobial activity of eight Stachys species from Greece, Phytochemistry, 64, 2003, 743-752., 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: 110270; 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
      1824 (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: 110270; 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 Centaurea pelia DC., C. thessala Hausskn. subsp. drakiensis (Freyn & Sint.) Georg. and C. zuccariniana DC. from Greece, Flavour Fragr. J., 15, 2000, 7-11.) NIST Spectra nist ri
      2041 (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: 40 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 110270; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.) NIST Spectra nist ri
      2023 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 110270; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 22, 2007, 53-60.) NIST Spectra nist ri
      2017 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 3 min; CAS no: 110270; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Schreier, P., Volatile Constituents of Loquat (Eriobotrya japonica Lindl.) Fruit, J. Food Sci., 55(1), 1990, 176-180.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 319.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 144.1±8.8 °C
Index of Refraction: 1.440
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 7.41
ACD/BCF (pH 5.5): 254085.67
ACD/KOC (pH 5.5): 257311.69
ACD/LogD (pH 7.4): 7.41
ACD/BCF (pH 7.4): 254085.67
ACD/KOC (pH 7.4): 257311.69
Polar Surface Area: 26 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 313.0±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) = 7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 316.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 44.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000812 (Modified Grain method)
 MP (exp database): 3 deg C
 BP (exp database): 192.6 @ 20 mm Hg deg C
 VP (exp database): 9.35E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.01354
 log Kow used: 7.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.020917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.26E-003 atm-m3/mole
 Group Method: 2.34E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.134E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.17 (KowWin est)
 Log Kaw used: -0.422 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.592
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9014
 Biowin2 (Non-Linear Model) : 0.9939
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0400 (weeks )
 Biowin4 (Primary Survey Model) : 3.9556 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7948
 Biowin6 (MITI Non-Linear Model): 0.9069
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5975
 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): 0.0125 Pa (9.35E-005 mm Hg)
 Log Koa (Koawin est ): 7.592
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000241 
 Octanol/air (Koa) model: 9.59E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00862 
 Mackay model : 0.0189 
 Octanol/air (Koa) model: 0.000767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.2413 E-12 cm3/molecule-sec
 Half-Life = 0.556 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.671 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.539E+004
 Log Koc: 4.187 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.026 years 
 Kb Half-Life at pH 7: 10.259 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.070 (BCF = 1176)
 log Kow used: 7.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.0234 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.719 hours
 Half-Life from Model Lake : 156.7 hours (6.527 days)

 Removal In Wastewater Treatment:
 Total removal: 94.08 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 92.17 percent
 Total to Air: 1.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.469 13.3 1000 
 Water 4.01 360 1000 
 Soil 29.2 720 1000 
 Sediment 66.3 3.24e+003 0 
 Persistence Time: 1.18e+003 hr




 

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