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- 1 of 3 defined stereocentres
(3S)-2-[(1R)-2,5-Cycloheptadien-1-yl]-3-vinyloxirane
C=CC2OC2[C@@H]/1C\C=C/C\C=C\1
InChI=1S/C11H14O/c1-2-10-11(12-10)9-7-5-3-4-6-8-9/h2-3,5-6,8-11H,1,4,7H2/t9-,10?,11?/m1/s1
SAIFUMPWZOSPHE-KPPDAEKUSA-N
Date of deprecation: 10:10, Aug 26, 2015 Reason for deprecation: Deprecate record: there are no supporting data sources.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 222.55 (Adapted Stein & Brown method) Melting Pt (deg C): 0.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.174 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 71.99 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 153.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.159E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -1.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3230 Biowin2 (Non-Linear Model) : 0.0615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8320 (weeks ) Biowin4 (Primary Survey Model) : 3.6039 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3511 Biowin6 (MITI Non-Linear Model): 0.1212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0575 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 21.7 Pa (0.163 mm Hg) Log Koa (Koawin est ): 5.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E-007 Octanol/air (Koa) model: 4.63E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.99E-006 Mackay model : 1.1E-005 Octanol/air (Koa) model: 3.71E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.7670 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.887 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 41.200001 E-17 cm3/molecule-sec Half-Life = 0.028 Days (at 7E11 mol/cm3) Half-Life = 40.054 Min Fraction sorbed to airborne particulates (phi): 8.01E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 319.4 Log Koc: 2.504 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 9.790E+004 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.295E+004 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 1.180 minutes [cis-isomer] Ka Half-Life at pH 7: 5.033 minutes [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.976 (BCF = 94.6) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 0.000391 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.207 hours Half-Life from Model Lake : 141.8 hours (5.908 days) Removal In Wastewater Treatment: Total removal: 25.01 percent Total biodegradation: 0.16 percent Total sludge adsorption: 11.54 percent Total to Air: 13.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0803 0.485 1000 Water 18.6 360 1000 Soil 80.5 720 1000 Sediment 0.794 3.24e+003 0 Persistence Time: 404 hr
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