ChemSpider 2D Image | 2-methylpentanol | C6H14O

2-methylpentanol

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID7459

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

105-30-6 [RN]
1-Pentanol, 2-methyl- [ACD/Index Name]
203-285-1 [EINECS]
2-Methyl-1-pentanol [ACD/IUPAC Name]
2-Methyl-1-pentanol [German] [ACD/IUPAC Name]
2-Méthyl-1-pentanol [French] [ACD/IUPAC Name]
2-methyl-2-propylethanol
2-methylpentan-1-ol
2-methylpentanol
(±)-2-Methyl-1-pentanol
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U8933MB30H [DBID]
UNII:U8933MB30H [DBID]
214019_ALDRICH [DBID]
AI3-21997 [DBID]
BRN 1718974 [DBID]
HSDB 2890 [DBID]
MFCD00004745 [DBID]
NCGC00090959-01 [DBID]
NSC 6250 [DBID]
NSC6250 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      796 (estimated with error: 41) NIST Spectra mainlib_229384, replib_19924, replib_19925, replib_298459
      836.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 105306; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
      837.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 105306; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
      820 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 105306; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, , 1975, d14-d16., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 105306; Active phase: SE-30; Substrate: Celatom AW silanized; Data type: Kovats RI; Authors: Haken, J.K.; Nguyen, A.; Wainwright, M.S., Application of linear extrathermodynamic relationships to alcohols, aldehydes, ketones, amd ethoxy alcohols, J. Chromatogr., 179, 1979, 75-85.) NIST Spectra nist ri
      822 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 120 C; CAS no: 105306; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      824 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 105306; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      798 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 105306; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      803 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 105306; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1312 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 105306; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
      1320 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 105306; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
      1284 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 140 C; CAS no: 105306; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l'etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d'activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
      1288 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 120 C; CAS no: 105306; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l'etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d'activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
      1293 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 100 C; CAS no: 105306; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l'etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d'activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
      1297 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 80 C; CAS no: 105306; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l'etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d'activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
    • Retention Index (Lee):

      132.61 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 105306; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      837 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min) =>2C/min =>200C(1min) =>2C/min =>250C (10min); CAS no: 105306; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis, Food Chem., 105, 2007, 428-435., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 105306; Active phase: OV-101; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105306; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      824 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 105306; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105306; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105306; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Fu, S.-P.; Wang, Y.-Q., Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector, J. Chongqing Univ., 27(6), 2004, 106-109., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105306; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J., Stidy on the relationships between structures and gas chromatographic retention indices of alcohols, Comput. Appl. Chem. (Chinese), 23(7), 2006, 651-654.) NIST Spectra nist ri
      818 (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: 105306; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105306; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105306; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168.) NIST Spectra nist ri
      813 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105306; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      808.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 105306; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      836 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 105306; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
      843 (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: 105306; 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
      838 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 120 C; CAS no: 105306; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Verevkin, S.P.; Krasnykh, E.L.; Vasiltsova, T.V.; Heintz, A., Determination of Ambient Temperature Vapor Pressures and Vaporization Enthalpies of Branched Ethers, J. Chem. Eng. Data, 48, 2003, 591-599.) NIST Spectra nist ri
      846 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 25 C; CAS no: 105306; Active phase: Apiezon L; Substrate: Chromosorb G-AW-DMCS; Data type: Normal alkane RI; Authors: Dahlmann, G.; Koser, H.J.K.; Oelert, H.H., Multiple korrelation von retentionsindizes, Chromatographia, 12(10), 1979, 665-671.) NIST Spectra nist ri
      1337 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min) =>2C/min =>200C(1min) =>2C/min =>250C (10min); CAS no: 105306; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis, Food Chem., 105, 2007, 428-435.) NIST Spectra nist ri
      1247 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(3min) => 5C/min =>110C =>10C/min => 240C (10min); CAS no: 105306; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kourkoutas, Y.; Bosnea, L.; Taboukos, S.; Baras, C.; Lambrou, D.; Kanellaki, M., Probiotic Cheese Production Using Lactobacillus casei Cells Immobilized on Fruit Pieces, J. Dairy Sci., 89, 2006, 1439-1451.) NIST Spectra nist ri
      1268 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 105306; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684.) NIST Spectra nist ri
    • Retention Index (Linear):

      822 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 205 C; CAS no: 105306; Active phase: CP Sil 5 CB; Data type: Linear RI; Authors: Hendriks, H.; Bruins, A.P., A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices, Biomed. Mass Spectrom., 10(6), 1983, 377-381.) NIST Spectra nist ri
      826 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.762 mm; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 105306; Active phase: OV-1; Data type: Linear RI; Authors: Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Analysis of leek volatiles by headspace condensation, J. Agric. Food Chem., 24(6), 1976, 1147-1152.) NIST Spectra nist ri
      827 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 105306; Active phase: OV-1; Carrier gas: N2; Data type: Linear RI; Authors: Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Volatile flavor components of leek, J. Agric. Food Chem., 24(2), 1976, 336-341.) NIST Spectra nist ri
      831 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 105306; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) 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: 148.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.5 mmHg at 25°C
Enthalpy of Vaporization: 44.8±6.0 kJ/mol
Flash Point: 50.6±0.0 °C
Index of Refraction: 1.414
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.63
ACD/KOC (pH 5.5): 188.93
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.63
ACD/KOC (pH 7.4): 188.93
Polar Surface Area: 20 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 125.5±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  149 deg C
    VP  (exp database):  1.92E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.195e+004
       log Kow used: 1.75 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6000 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11959 mg/L
    Wat Sol (Exper. database match) =  6000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-005  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
   Exper Database: 4.30E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -2.755  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8576
   Biowin2 (Non-Linear Model)     :   0.9356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6677
   Biowin6 (MITI Non-Linear Model):   0.8591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7218
 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):  256 Pa (1.92 mm Hg)
  Log Koa (Koawin est  ): 4.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-008 
       Octanol/air (Koa) model:  7.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-007 
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  6.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9923 E-12 cm3/molecule-sec
      Half-Life =     1.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.8E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.298
      Log Koc:  0.863 

 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 = 0.647 (BCF = 4.439)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      14.79  hours
    Half-Life from Model Lake :      246.2  hours   (10.26 days)

 Removal In Wastewater Treatment:
    Total removal:               4.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                2.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.29            25.7         1000       
   Water     34.5            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0964          3.24e+003    0          
     Persistence Time: 354 hr




                    

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