ChemSpider 2D Image | Valeronitrile | C5H9N

Valeronitrile

  • Molecular FormulaC5H9N
  • Average mass83.132 Da
  • Monoisotopic mass83.073502 Da
  • ChemSpider ID7770

More details:



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1-Cyanobutane
110-59-8 [RN]
n-valeronitrile
Pentanenitrile [ACD/Index Name]
Valeronitril [German] [ACD/IUPAC Name]
Valeronitrile [ACD/IUPAC Name]
Valéronitrile [French] [ACD/IUPAC Name]
[110-59-8]
1030939-70-8 [RN]
191362-21-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

155098_ALDRICH [DBID]
45927_RIEDEL [DBID]
94590_FLUKA [DBID]
AI3-06591 [DBID]
AI3-30052 [DBID]
AIDS018446 [DBID]
AIDS-018446 [DBID]
BRN 1098380 [DBID]
BRN 1736706 [DBID]
CCRIS 4720 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, strongreducing agents. Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 191 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10/22/2013 12:00:00 AM Alfa Aesar A10306
      10-25 Alfa Aesar A10306
      23-36 Alfa Aesar A10306
      25-Oct Alfa Aesar A10306
      3 Alfa Aesar A10306
      Danger Alfa Aesar A10306
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A10306
      H301-H226 Alfa Aesar A10306
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar A10306
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      764 (estimated with error: 83) NIST Spectra mainlib_227665, replib_156571
      737.27 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 20 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      737.44 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 30 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      737.79 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 40 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      738.24 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      738.84 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      739.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      740.32 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      741.21 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      742.19 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      743.33 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      744.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      745.75 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      747.03 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      748.48 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 150 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      749.97 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      751.52 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      753.12 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 180 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      754.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 190 C; CAS no: 110598; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      745 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 110598; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      755 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 70 C; CAS no: 110598; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW (0.20-0.25 mm); Data type: Kovats RI; Authors: Heintz, M.; Druilhe, A.; De Peretti, D.; Seyden, J.; Lefort, D., Relations entre structure chimique et grandeurs de retention. VII. Composes de structure cyclopropanique, Chromatographia, 10(10), 1977, 588-592.) NIST Spectra nist ri
      778.42 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 120 C; CAS no: 110598; Active phase: ZB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lebron-Aguilar, R.; Eduardo Quintanilla-Lopez, J.; Antonio Garcia-Dominguez, J., Improving the accuracy of Kovats' retention indices in isothermal gas chromatography, J. Chromatogr. A, 945, 2002, 185-194.) NIST Spectra nist ri
      692.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 110598; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      693.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 110598; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      736 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 110598; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Evans, M.B.; Newton, R., Inverse gas chromatography in the study of polymer degradation. Part I. Oxidation of squalene as a model for the oxidative degradation of natural rubber, Chromatographia, 9(11), 1976, 561-566., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 150 C; CAS no: 110598; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      738 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 110598; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Evans, M.B.; Newton, R., Inverse gas chromatography in the study of polymer degradation. Part I. Oxidation of squalene as a model for the oxidative degradation of natural rubber, Chromatographia, 9(11), 1976, 561-566.) NIST Spectra nist ri
      721 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 110598; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      741 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 75 C; CAS no: 110598; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 110598; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      742 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 90 C; CAS no: 110598; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      743 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 110598; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 105 C; CAS no: 110598; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      744 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 110598; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      747 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 110598; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      721 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110598; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      782 (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: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 110598; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 39(7), 1991, 1265-1269.) NIST Spectra nist ri
    • Retention Index (Linear):

      772.9 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 110598; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri
      777 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 110598; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) 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: 141.7±3.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.1±0.0 kJ/mol
Flash Point: 40.6±0.0 °C
Index of Refraction: 1.397
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.00
ACD/KOC (pH 5.5): 93.89
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.00
ACD/KOC (pH 7.4): 93.89
Polar Surface Area: 24 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 104.5±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) =  1.33
    Log Kow (Exper. database match) =  1.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -96.2 deg C
    BP  (exp database):  141.3 deg C
    VP  (exp database):  7.30E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7746
       log Kow used: 1.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-005  atm-m3/mole
   Group Method:   7.56E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.459E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (exp database)
  Log Kaw used:  -2.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.654
      Log Koa (experimental database):  3.600

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1234
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2314  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9317  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6851
   Biowin6 (MITI Non-Linear Model):   0.8412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  973 Pa (7.3 mm Hg)
  Log Koa (Exp database): 3.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E-009 
       Octanol/air (Koa) model:  9.77E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-007 
       Mackay model           :  2.47E-007 
       Octanol/air (Koa) model:  7.82E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6722 E-12 cm3/molecule-sec
      Half-Life =     6.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    76.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.79E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.23
      Log Koc:  1.451 

 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 = 0.162 (BCF = 1.453)
       log Kow used: 1.12 (expkow database)

 Volatilization from Water:
    Henry LC:  7.56E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.991  hours
    Half-Life from Model Lake :      163.6  hours   (6.818 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                3.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.7            154          1000       
   Water     40.9            360          1000       
   Soil      47.3            720          1000       
   Sediment  0.0841          3.24e+003    0          
     Persistence Time: 298 hr




                    

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