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Methyl 4-chloro-3-oxobutanoate
COC(=O)CC(=O)CCl
InChI=1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3
HFLMYYLFSNEOOT-UHFFFAOYSA-N
CSID:33324, http://www.chemspider.com/Chemical-Structure.33324.html (accessed 02:24, Jul 7, 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) = -0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.49 (Adapted Stein & Brown method) Melting Pt (deg C): 0.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.303 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.794e+005 log Kow used: -0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3815e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.346E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.44 (KowWin est) Log Kaw used: -5.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7455 Biowin2 (Non-Linear Model) : 0.9337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8110 (weeks ) Biowin4 (Primary Survey Model) : 3.7366 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8260 Biowin6 (MITI Non-Linear Model): 0.8453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5738 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 37.1 Pa (0.278 mm Hg) Log Koa (Koawin est ): 5.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E-008 Octanol/air (Koa) model: 5.24E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.92E-006 Mackay model : 6.47E-006 Octanol/air (Koa) model: 4.19E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7009 E-12 cm3/molecule-sec Half-Life = 15.259 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.7E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.001 Log Koc: 0.301 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 = 0.500 (BCF = 3.162) log Kow used: -0.44 (estimated) Volatilization from Water: Henry LC: 4.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.727E+004 hours (719.6 days) Half-Life from Model Lake : 1.885E+005 hours (7855 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.894 366 1000 Water 39.6 360 1000 Soil 59.4 720 1000 Sediment 0.0727 3.24e+003 0 Persistence Time: 544 hr
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