ChemSpider 2D Image | 2-Octene | C8H16

2-Octene

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID7834

More details:






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

111-67-1 [RN]
2-Octen [German] [ACD/IUPAC Name]
2-Octene [ACD/IUPAC Name]
2-Octène [French] [ACD/IUPAC Name]
oct-2-ene
(E)-2-Octene
13389-42-9 [RN]
203-894-2 [EINECS]
2-Octene (cis- and trans- mixture)
2-OCTENE (CIS)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC244460 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      804.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 111671; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      813 (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: 12 K/min; Start T: 0 C; End T: 250 C; Start time: 12 min; CAS no: 111671; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 37(3), 1989, 659-662.) NIST Spectra nist ri
      805 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 111671; Active phase: Squalane; Carrier gas: He; Substrate: Chromaton N-AW-HMDS; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., Relationship between the gas chromatographic behaviour and the molecular structure of hydrocarbon samples and various stationary phases. Part II. Correlation between the retention index, physicochemical properties and molecular structure, Chromatographia, 13(2), 1980, 93-100.) NIST Spectra nist ri
      802.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 40 C; CAS no: 111671; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Identification by means of retention parameters, J. Chromatogr. Sci., 11, 1973, 151-159.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      811 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111671; 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
      790.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 111671; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      800.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 111671; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      804.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 111671; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      810 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.10 mm; Column length: 10 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 40 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 111671; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.40 um; Data type: Normal alkane RI; Authors: Mildner-Szkudlarz, S.; Jelen, H.H., The potential of different techniques for volatile compounds analysis coupled with PCA for the detection of the adulteration of olive oil with hazelnut oil, Food Chem., 110, 2008, 751-761., 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: 20 K/min; Start T: 40 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 111671; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mildner-Szkudlarz, S.; Jelen, H.H.; Zawirska-Wojtasiak, R.; Wasowicz, E., Application of headspace - solid phase microextraction and multivariate analysis for plant oils differentiation, Food Chem., 83, 2003, 515-522., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 111671; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: modifications induced by oxidation and suitable markers of oxidative status, J. Agric. Food Chem., 51, 2003, 6564-6571.) NIST Spectra nist ri
      802.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Description: 35 0C (13 min) ^ 10 0C/min -> 45 0C (15 min) ^ 1 0C/min -> 60 0C (15 min) ^ 1.9 0C/min -> 200 0C; CAS no: 111671; Active phase: RTX-1 PONA; Carrier gas: He; Phase thickness: 0.5 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
      812 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 240 C; Start time: 10 min; CAS no: 111671; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A., Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation, J. Hi. Res. Chromatogr., 15, 1992, 75-84.) NIST Spectra nist ri
      805 (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: 111671; Active phase: RTX-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Adamova, M.; Orinak, A.; Halas, L., Retention indices as identification tool in pyrolysis-capillary gas chromatography, J. Chromatogr. A, 1087, 2005, 131-141.) NIST Spectra nist ri
      806 (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: 3 K/min; Start T: 30 C; End T: 230 C; CAS no: 111671; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L., Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding, Sciences des Aliments, 23, 2003, 497-511.) NIST Spectra nist ri
      815 (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: 3 K/min; Start T: 40 C; End T: 240 C; CAS no: 111671; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Garcia, C.; Martin, A.; Timon, M.L.; Cordoba, J.J., Microbial populations and volatile compounds in the 'bone taint' spoilage of dry cured ham, Lett. Appl. Microbiol., 30, 2000, 61-66., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111671; Active phase: Methyl phenyl siloxane (not specified); Data type: Normal alkane RI; Authors: Poligne, I.; Collignan, A.; Trystram, G., Effects of salting, drying, cooking, and smoking operations on volatile compound formation and collor patterns in pork, Food Eng. Physical Properties, 67(8), 2002, 2976-2986.) NIST Spectra nist ri
      809.1 (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: 4 K/min; Start T: 45 C; End T: 290 C; Start time: 1 min; CAS no: 111671; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Haney, C.A.; Merkle, J.A.; Larick, D.K., Using GC/MS for the identification of volatile and semi-volatile components in food, MS Application note, 1993, 7.) NIST Spectra nist ri
      843 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>6C/min =>60C =>4C/min =>160C=> 20C/min => 200C(1min); CAS no: 111671; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Berard, J.; Bianchi, F.; Careri, M.; Chatel, A.; Mangia, A.; Musci, M., Characterization of the volatile fraction and of free fatty acids of "Fontina Valle d'Aosta", a protected designation of origin Italian cheese, Food Chem., 105, 2007, 293-300.) NIST Spectra nist ri
      846 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>6C/min =>60C =>4C/min =>160C=> 20C/min => 200C(1min); CAS no: 111671; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Berard, J.; Bianchi, F.; Careri, M.; Chatel, A.; Mangia, A.; Musci, M., Characterization of the volatile fraction and of free fatty acids of "Fontina Valle d'Aosta", a protected designation of origin Italian cheese, Food Chem., 105, 2007, 293-300.) NIST Spectra nist ri
      880 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 111671; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      864 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 111671; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: modifications induced by oxidation and suitable markers of oxidative status, J. Agric. Food Chem., 51, 2003, 6564-6571.) NIST Spectra nist ri
    • Retention Index (Linear):

      811 (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: 45 C; End T: 240 C; End time: 5 min; Start time: 13 min; CAS no: 111671; Active phase: SPB-1; Carrier gas: He; Phase thickness: 4 um; Data type: Linear RI; Authors: Larrayoz, P.; Addis, M.; Gauch, R.; Bosset, J.O., Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses, Int. Dairy J., 11, 2001, 911-926.) NIST Spectra nist ri
      827 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 111671; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      799 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; End time: 10 min; Start time: 2 min; CAS no: 111671; Active phase: RTX-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamova, M.; Orinak, A.; Halas, L., Retention indices as identification tool in pyrolysis-capillary gas chromatography, J. Chromatogr. A, 1087, 2005, 131-141.) NIST Spectra nist ri
      817 (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: 35 C; End T: 220 C; End time: 5 min; Start time: 15 min; CAS no: 111671; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Insausti, K.; Goni, V.; Petri, E.; Gorraiz, C.; Beriain, M.J., Effect of weight at slaughter on the volatile compounds of cooked beef from Spanish cattle breeds, Meat Sci., 70, 2005, 83-90.) NIST Spectra nist ri
      812 (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: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 111671; Active phase: CP-Sil 8CB-MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hierro, E.; de la Hoz, L.; Ordonez, J.A., Headspace volatile compounds from salted and occasionally smoked dried meats (cecinas) as affected by animal species, Food Chem., 85, 2004, 649-657.) NIST Spectra nist ri
      842 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 111671; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      843 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 111671; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      848 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>10C/min =>120C =>15C/min =>200C (1min); CAS no: 111671; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      846 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 111671; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      858 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 45 C; End T: 250 C; End time: 12 min; Start time: 1 min; CAS no: 111671; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O., Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses, Int. Dairy J., 15, 2005, 741-758.) NIST Spectra nist ri
      875 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 111671; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      850 (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: 175 C; End time: 20 min; Start time: 5 min; CAS no: 111671; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri
      854 (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: 175 C; End time: 20 min; Start time: 5 min; CAS no: 111671; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.7±0.1 g/cm3
Boiling Point: 125.4±3.0 °C at 760 mmHg
Vapour Pressure: 14.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.8±0.8 kJ/mol
Flash Point: 21.1±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 958.66
ACD/KOC (pH 5.5): 4741.07
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 958.66
ACD/KOC (pH 7.4): 4741.07
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 154.2±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) =  4.06
    Log Kow (Exper. database match) =  4.51
       Exper. Ref:  Ritter,S et al (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -87.7 deg C
    BP  (exp database):  125 deg C
    VP  (exp database):  1.64E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.371
       log Kow used: 4.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-001  atm-m3/mole
   Group Method:   7.39E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.135E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (exp database)
  Log Kaw used:  1.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9110
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5479  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2240  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5892
   Biowin6 (MITI Non-Linear Model):   0.7503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0016
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5483
     BioHC Half-Life (days)     :   3.5345

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.19E+003 Pa (16.4 mm Hg)
  Log Koa (Koawin est  ): 3.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-009 
       Octanol/air (Koa) model:  2.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-008 
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  2.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8270 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.4270 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.773 (BCF = 592.5)
       log Kow used: 4.51 (expkow database)

 Volatilization from Water:
    Henry LC:  0.746 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      100.6  hours   (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.74  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    33.85  percent
    Total to Air:               65.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            1.4          1000       
   Water     52.7            208          1000       
   Soil      32.8            416          1000       
   Sediment  12.9            1.87e+003    0          
     Persistence Time: 92.1 hr




                    

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