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Methyl 2-chloro-3-(4-chlorophenyl)propanoate
COC(=O)C(Cc1ccc(cc1)Cl)Cl
InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3
YJKIALIXRCSISK-UHFFFAOYSA-N
CSID:24868, http://www.chemspider.com/Chemical-Structure.24868.html (accessed 02:49, Apr 27, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.29 (Adapted Stein & Brown method) Melting Pt (deg C): 54.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00203 (Modified Grain method) Subcooled liquid VP: 0.00382 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): 36.78 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 40 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.487 mg/L Wat Sol (Exper. database match) = 40.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.693E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -3.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5716 Biowin2 (Non-Linear Model) : 0.6194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3696 (weeks-months) Biowin4 (Primary Survey Model) : 3.4059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2966 Biowin6 (MITI Non-Linear Model): 0.0879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1579 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): 0.509 Pa (0.00382 mm Hg) Log Koa (Koawin est ): 7.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E-006 Octanol/air (Koa) model: 3.08E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000213 Mackay model : 0.000471 Octanol/air (Koa) model: 0.000246 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4244 E-12 cm3/molecule-sec Half-Life = 4.412 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.941 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000342 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 691.8 Log Koc: 2.840 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.973E+000 L/mol-sec Kb Half-Life at pH 8: 1.613 days Kb Half-Life at pH 7: 16.132 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.916 (BCF = 82.36) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 4.9E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 184 hours (7.666 days) Half-Life from Model Lake : 2135 hours (88.96 days) Removal In Wastewater Treatment: Total removal: 11.18 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.77 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.8 106 1000 Water 17.8 900 1000 Soil 79.4 1.8e+003 1000 Sediment 1.02 8.1e+003 0 Persistence Time: 1.09e+003 hr
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