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Ethyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
O=C(c1cc(Cl)ccc1)CC(=O)C(=O)OCC
InChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
MPOQGAGGKJCZIT-UHFFFAOYSA-N
CSID:9229384, http://www.chemspider.com/Chemical-Structure.9229384.html (accessed 16:00, May 23, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.32 (Adapted Stein & Brown method) Melting Pt (deg C): 113.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-005 (Modified Grain method) Subcooled liquid VP: 0.000161 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): 3000 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1394.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.424E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -8.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6249 Biowin2 (Non-Linear Model) : 0.7317 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5475 (weeks-months) Biowin4 (Primary Survey Model) : 3.5217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5543 Biowin6 (MITI Non-Linear Model): 0.3996 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1955 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): 0.0215 Pa (0.000161 mm Hg) Log Koa (Koawin est ): 9.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00014 Octanol/air (Koa) model: 0.000687 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00502 Mackay model : 0.0111 Octanol/air (Koa) model: 0.0521 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.7652 E-12 cm3/molecule-sec Half-Life = 3.868 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 46.417 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.83 Log Koc: 1.251 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.755 (BCF = 0.1759) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 9.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.021E+007 hours (4.255E+005 days) Half-Life from Model Lake : 1.114E+008 hours (4.642E+006 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00119 92.8 1000 Water 40.4 900 1000 Soil 59.5 1.8e+003 1000 Sediment 0.0857 8.1e+003 0 Persistence Time: 1.06e+003 hr
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