ChemSpider 2D Image | 1-Hexen-3-one | C6H10O

1-Hexen-3-one

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID14654

More details:






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

1629-60-3 [RN]
1-Hexen-3-on [German] [ACD/IUPAC Name]
1-Hexen-3-one [ACD/Index Name] [ACD/IUPAC Name]
1-Hexén-3-one [French] [ACD/IUPAC Name]
216-625-9 [EINECS]
3V1U1 [WLN]
EINECS 216-625-9
MFCD00051563 [MDL number]
UNII-QH9D98Z86N
More...

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

ZINC02039390 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar L07660
      16-26-37 Alfa Aesar L07660
      3 Alfa Aesar L07660
      Danger Alfa Aesar L07660
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L07660
      H225-H315-H319-H335 Alfa Aesar L07660
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L07660
  • Gas Chromatography
    • Retention Index (Kovats):

      744 (estimated with error: 57) NIST Spectra mainlib_46243, replib_250324
    • Retention Index (Normal Alkane):

      747 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 1629603; Active phase: OV-101; Data type: Normal alkane RI; Authors: Roberts, D.D.; Acree, T.E., Effects of heating and cream addition on fresh raspberry aroma using a retronasal aroma simulator and gas chromatography olfactometry, J. Agric. Food Chem., 44, 1996, 3919-3925.) 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: 6 K/min; Start T: 35 C; End T: 225 C; End time: 10 min; Start time: 5 min; CAS no: 1629603; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Watcharananun, W.; Cadwallader, K.R.; Huangrak, K.; Kim, H.; Lorjaroenphon, Y., Identification of predominant odorants in Thai desserts flavored by smoking with "Tian Op", a traditional Thai scented candle, J. Agric. Food Chem., 57(3), 2009, 996-1005.) NIST Spectra nist ri
      776 (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: 4 K/min; Start T: 40 C; End T: 205 C; End time: 5 min; Start time: 5 min; CAS no: 1629603; Active phase: RTX-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Berdague, J.L.; Tournayre, P.; Cambou, S., Novel multi-gas chromatography?olfactometry device and software for the identification of odour-active compounds, J. Chromatogr. A, 1146, 2007, 85-92.) NIST Spectra nist ri
      775 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C (2min) =>6C/min => 180C => 10C/min => 240C; CAS no: 1629603; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schermann, P.; Schieberle, P., Evaluation of key odorants in milk chocolate and cocoa mass by aroma extract dilution analyses, J. Agric. Food Chem., 45, 1997, 867-872., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>50C(2min) =>6C/min => 230C(10min); CAS no: 1629603; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Blank, I.; Fischer, K.-H.; Grosch, W., Intensive neutral odourants of linden honey, Z. Lebensm. Unters. Forsch., 189(5), 1989, 426-433., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C(2min) =>6C/min => 180C =>15C/min => 230C(10min); CAS no: 1629603; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A., A selective and sensitive approach to characterize odour-active and volatile constituents in small-scale human milk samples, Flavour Fragr. J., 22, 2007, 465-473.) NIST Spectra nist ri
      774 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35C(2min) =>50C/min =>60C(2min) =>4C/min =>230C; CAS no: 1629603; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zehentbauer, G.; Grosch, W., Crust aroma of baguettes. I. Key odorants of baguettes prepared in two different ways, J. Cereal Science, 28, 1998, 81-92., 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: 220 C; End time: 10 min; Start time: 5 min; CAS no: 1629603; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jimenez, A.; Aguilera, M.P.; Beltran, G.; Uceda, M., Application of solid-phase microextraction to virgin olive oil quality control, J. Chromatogr. A, 1121, 2006, 140-144.) NIST Spectra nist ri
      784 (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: 200 C; End time: 30 min; Start time: 5 min; CAS no: 1629603; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, G.-H.; Suriyaphan, O.; Cadwallader, K.R., Aroma components of cooked tail meat of American lobster (Homarus americanus), J. Agric. Food Chem., 49, 2001, 4324-4332.) NIST Spectra nist ri
      1096 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; End time: 10 min; Start time: 5 min; CAS no: 1629603; Active phase: Stabilwax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Watcharananun, W.; Cadwallader, K.R.; Huangrak, K.; Kim, H.; Lorjaroenphon, Y., Identification of predominant odorants in Thai desserts flavored by smoking with "Tian Op", a traditional Thai scented candle, J. Agric. Food Chem., 57(3), 2009, 996-1005.) NIST Spectra nist ri
      1086 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C(2min) =>6C/min =>230C; CAS no: 1629603; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zehentbauer, G.; Grosch, W., Crust aroma of baguettes. I. Key odorants of baguettes prepared in two different ways, J. Cereal Science, 28, 1998, 81-92., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C(2min) =>6C/min => 180C =>15C/min => 230C(10min); CAS no: 1629603; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A., A selective and sensitive approach to characterize odour-active and volatile constituents in small-scale human milk samples, Flavour Fragr. J., 22, 2007, 465-473.) NIST Spectra nist ri
      1091 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; CAS no: 1629603; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Peterson, D.G.; Reineccius, G.A., Determination of the aroma impact compounds in heated sweet cream butter, Flavour Fragr. J., 18, 2003, 320-324.) NIST Spectra nist ri
      1101 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C (2min) =>6C/min => 180C => 10C/min => 240C; CAS no: 1629603; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schermann, P.; Schieberle, P., Evaluation of key odorants in milk chocolate and cocoa mass by aroma extract dilution analyses, J. Agric. Food Chem., 45, 1997, 867-872.) NIST Spectra nist ri
      1092 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 2 0C/min -> 80 0C ^ 3 0C/min -> 100 0C ^ 4 0C/min -> 220 0C (30 min); CAS no: 1629603; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      1103 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 1629603; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      1106 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 225 C; Start time: 3 min; CAS no: 1629603; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Roberts, D.D.; Acree, T.E., Effects of heating and cream addition on fresh raspberry aroma using a retronasal aroma simulator and gas chromatography olfactometry, J. Agric. Food Chem., 44, 1996, 3919-3925.) NIST Spectra nist ri
    • Retention Index (Linear):

      763 (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: 35 C; End T: 225 C; End time: 25 min; Start time: 5 min; CAS no: 1629603; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lozano P.R.; Miracle E.R.; Krause A.J.; Drake M.; Cadwallader K.R., Effect of cold storage and packaging material on the major aroma components of sweet cream butter, J. Agric. Food Chem., 55, 2007, 7840-7846.) NIST Spectra nist ri
      790 (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: 8 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; Start time: 2 min; CAS no: 1629603; Active phase: SE-54; Carrier gas: He; Data type: Linear RI; Authors: Schlutt B.; Moran N.; Schieberle P.; Hofmann T., Sensory-directed identification of creaminess-enhancing volatiles and semivolatiles in full-fat cream, J. Agric. Food Chem., 55, 2007, 9634-9645.) NIST Spectra nist ri
      770 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1629603; Active phase: HP-5; Data type: Linear RI; Authors: Kunzel, H.; Breuer, K.; Mayer, F.; Sedlbauer, K., Luftqualitat und Zufriedenheit - Verbesserung von Innenraumluftqualitat und Nutzerzufriedenheit durch Materialgeruchsverbesserung, WKSB : Zeitschrift fur Warmeschutz, Kalteschutz, Schallschutz, Brandschutz, 57, 2006, 49-57.) NIST Spectra nist ri
      747 (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: 200 C; End time: 15 min; Start time: 5 min; CAS no: 1629603; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Avsar, Y.K.; Karagul-Yuceer, Y.; Drake, M.A.; Singh, T.K.; Yoon, Y.; Cadwallader, K.R., Characterization of nutty flavor in cheddar cheese, J. Dairy Sci., 87, 2004, 1999-2010.) NIST Spectra nist ri
      768 (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: 35 C; End T: 250 C; End time: 4 min; Start time: 2 min; CAS no: 1629603; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Peterson, D.G.; Reineccius, G.A., Characterization of the volatile compounds that constitute fresh sweet cream butter aroma, Flavour Fragr. J., 18, 2003, 215-220., 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: 35 C; End T: 250 C; End time: 4 min; Start time: 2 min; CAS no: 1629603; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Peterson, D.G.; Reineccius, G.A., Determination of the aroma impact compounds in heated sweet cream butter, Flavour Fragr. J., 18, 2003, 320-324.) NIST Spectra nist ri
      775 (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: 10 K/min; Start T: 35 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 1629603; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karagul-Yuceer, Y.; Cadwallader, K.R.; Drake, M.A., Volatile flavor components of stored nonfat dry milk, J. Agric. Food Chem., 50, 2002, 305-312.) NIST Spectra nist ri
      769 (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 C (2 min) ^ 40 C/min -> 50 C (2 min) ^ 4 C/min -> 230 C; CAS no: 1629603; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zehentbauer, G.; Reineccius, G.A., Determination of key aroma components of cheddar cheese using dynamic headspace dilution assay, Flavour Fragr. J., 17, 2002, 300-305.) NIST Spectra nist ri
      784 (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: 200 C; End time: 30 min; Start time: 5 min; CAS no: 1629603; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lee, G.-H.; Suriyaphan, O.; Cadwallader, K.R., Aroma components of cooked tail meat of American lobster (Homarus americanus), J. Agric. Food Chem., 49, 2001, 4324-4332.) NIST Spectra nist ri
      777 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>50C (1min) =>6C/min =>180C =>10C/min =>240C (5min); CAS no: 1629603; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munk, S.; Munch, P.; Stahnke, L.; Adler-Nissen., J.; Schieberle, P., Primary odorants of laundry soiled with sweat/sebum: influence of lipase on the odor profile, Journal of Surfactants and Detergents, 3(4), 2000, 505-515.) NIST Spectra nist ri
      1087 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 225 C; End time: 25 min; Start time: 5 min; CAS no: 1629603; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lozano P.R.; Miracle E.R.; Krause A.J.; Drake M.; Cadwallader K.R., Effect of cold storage and packaging material on the major aroma components of sweet cream butter, J. Agric. Food Chem., 55, 2007, 7840-7846.) NIST Spectra nist ri
      1095 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; Start time: 2 min; CAS no: 1629603; Active phase: FFAP; Carrier gas: He; Data type: Linear RI; Authors: Schlutt B.; Moran N.; Schieberle P.; Hofmann T., Sensory-directed identification of creaminess-enhancing volatiles and semivolatiles in full-fat cream, J. Agric. Food Chem., 55, 2007, 9634-9645.) NIST Spectra nist ri
      1093 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 225 C; End time: 15 min; Start time: 5 min; CAS no: 1629603; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Avsar, Y.K.; Karagul-Yuceer, Y.; Drake, M.A.; Singh, T.K.; Yoon, Y.; Cadwallader, K.R., Characterization of nutty flavor in cheddar cheese, J. Dairy Sci., 87, 2004, 1999-2010.) NIST Spectra nist ri
      1099 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 1629603; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Avsar, Y.K.; Karagul-Yuceer, Y.; Drake, M.A.; Singh, T.K.; Yoon, Y.; Cadwallader, K.R., Characterization of nutty flavor in cheddar cheese, J. Dairy Sci., 87, 2004, 1999-2010.) NIST Spectra nist ri
      1091 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 240 C; End time: 6 min; Start time: 2 min; CAS no: 1629603; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Peterson, D.G.; Reineccius, G.A., Characterization of the volatile compounds that constitute fresh sweet cream butter aroma, Flavour Fragr. J., 18, 2003, 215-220.) NIST Spectra nist ri
      1096 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; CAS no: 1629603; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lee, G.-H.; Suriyaphan, O.; Cadwallader, K.R., Aroma components of cooked tail meat of American lobster (Homarus americanus), J. Agric. Food Chem., 49, 2001, 4324-4332.) NIST Spectra nist ri
      1100 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C (2min) =>6C/min =>180C => 10C/min => 240C(5min); CAS no: 1629603; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munk, S.; Johansen, C.; Stahnke, L.H.; Adler-Nissen, J., Microbial survival and odor in laundry, Journal of Surfactants and Detergents, 4(4), 2001, 385-394.) NIST Spectra nist ri
      1081 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C (2min) =>6C/min =>180C =>10C/min =>240C (5min); CAS no: 1629603; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munk, S.; Munch, P.; Stahnke, L.; Adler-Nissen., J.; Schieberle, P., Primary odorants of laundry soiled with sweat/sebum: influence of lipase on the odor profile, Journal of Surfactants and Detergents, 3(4), 2000, 505-515.) 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: 130.0±9.0 °C at 760 mmHg
Vapour Pressure: 9.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 28.5±11.9 °C
Index of Refraction: 1.409
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.39
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.67
ACD/KOC (pH 7.4): 135.39
Polar Surface Area: 17 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 119.8±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7689
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1296.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-005  atm-m3/mole
   Group Method:   2.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.578E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -2.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7077
   Biowin2 (Non-Linear Model)     :   0.7617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9598  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6557
   Biowin6 (MITI Non-Linear Model):   0.8160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1960
 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):  2.67E+003 Pa (20 mm Hg)
  Log Koa (Koawin est  ): 4.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  3.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-008 
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  2.56E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3415 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.64
      Log Koc:  1.135 

 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 = 0.371 (BCF = 2.348)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.18  hours
    Half-Life from Model Lake :        325  hours   (13.54 days)

 Removal In Wastewater Treatment:
    Total removal:               3.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                1.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             8.56         1000       
   Water     40.2            360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 333 hr




                    

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