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- Double-bond stereo
1-Chloro-6-[(1Z)-1-chloro-1-propen-1-yl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
ClC12OC2(C(/Cl)=C/C)C(O)C(/OC)=C\C1=O
InChI=1S/C10H10Cl2O4/c1-3-6(11)9-8(14)5(15-2)4-7(13)10(9,12)16-9/h3-4,8,14H,1-2H3/b6-3-
REDDCMGYPGBKPN-UTCJRWHESA-N
CSID:8374679, http://www.chemspider.com/Chemical-Structure.8374679.html (accessed 12:45, Jun 14, 2024)
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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.71 (Adapted Stein & Brown method) Melting Pt (deg C): 124.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.05E-007 (Modified Grain method) Subcooled liquid VP: 7.9E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 540.5 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.195E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -10.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4985 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9629 (months ) Biowin4 (Primary Survey Model) : 3.0449 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3684 Biowin6 (MITI Non-Linear Model): 0.0177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9021 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): 0.00105 Pa (7.9E-006 mm Hg) Log Koa (Koawin est ): 13.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00285 Octanol/air (Koa) model: 4.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0933 Mackay model : 0.186 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.7926 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.886 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.850163 E-17 cm3/molecule-sec Half-Life = 0.196 Days (at 7E11 mol/cm3) Half-Life = 4.701 Hrs Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.028E-010 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.410E-011 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 2.136E+009 years [cis-isomer] Ka Half-Life at pH 7: 9.114E+009 years [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.163 (BCF = 14.57) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 3.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.583E+009 hours (1.076E+008 days) Half-Life from Model Lake : 2.818E+010 hours (1.174E+009 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.44e-006 1.29 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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