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- Double-bond stereo
Ethyl (2E)-3-(3-chlorophenyl)acrylate
CCOC(=O)/C=C/c1cccc(c1)Cl
InChI=1S/C11H11ClO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3/b7-6+
ROEZPXRDTJGAAN-VOTSOKGWSA-N
CSID:4523889, http://www.chemspider.com/Chemical-Structure.4523889.html (accessed 23:21, Jun 15, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.84 (Adapted Stein & Brown method) Melting Pt (deg C): 49.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00274 (Modified Grain method) Subcooled liquid VP: 0.00458 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): 40.11 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-006 atm-m3/mole Group Method: 9.30E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.894E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -3.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6390 Biowin2 (Non-Linear Model) : 0.8891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6672 (weeks-months) Biowin4 (Primary Survey Model) : 3.6074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5304 Biowin6 (MITI Non-Linear Model): 0.4152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0233 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): 0.611 Pa (0.00458 mm Hg) Log Koa (Koawin est ): 7.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.91E-006 Octanol/air (Koa) model: 4.56E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000177 Mackay model : 0.000393 Octanol/air (Koa) model: 0.000365 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6912 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 25.3512 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.063 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000285 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 771.8 Log Koc: 2.887 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec Kb Half-Life at pH 8: 1.939 years Kb Half-Life at pH 7: 19.386 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.989 (BCF = 97.57) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 915.2 hours (38.13 days) Half-Life from Model Lake : 1.011E+004 hours (421.1 days) Removal In Wastewater Treatment: Total removal: 12.85 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.31 7.9 1000 Water 17.9 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.07e+003 hr
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