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Methyl 3-(4-chlorophenyl)-3-oxopropanoate
COC(=O)CC(=O)c1ccc(cc1)Cl
InChI=1S/C10H9ClO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
OIPOJEDRCKVDJK-UHFFFAOYSA-N
CSID:643032, http://www.chemspider.com/Chemical-Structure.643032.html (accessed 04:14, May 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.75 (Adapted Stein & Brown method) Melting Pt (deg C): 74.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000931 (Modified Grain method) Subcooled liquid VP: 0.00272 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): 973.5 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2418.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.676E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -6.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6449 Biowin2 (Non-Linear Model) : 0.8321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6404 (weeks-months) Biowin4 (Primary Survey Model) : 3.5824 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6299 Biowin6 (MITI Non-Linear Model): 0.5932 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2215 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): 0.363 Pa (0.00272 mm Hg) Log Koa (Koawin est ): 8.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E-006 Octanol/air (Koa) model: 2.51E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000299 Mackay model : 0.000661 Octanol/air (Koa) model: 0.00201 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6851 E-12 cm3/molecule-sec Half-Life = 6.347 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 76.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00048 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.11 Log Koc: 1.592 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.704E-001 L/mol-sec Kb Half-Life at pH 8: 14.063 days Kb Half-Life at pH 7: 140.631 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.109 (BCF = 0.7784) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 1.73E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.935E+004 hours (2056 days) Half-Life from Model Lake : 5.385E+005 hours (2.244E+004 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.167 152 1000 Water 26.1 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.3e+003 hr
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