Ethyl 4-oxopentanoate
CCOC(=O)CCC(=O)C
InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
GMEONFUTDYJSNV-UHFFFAOYSA-N
CSID:13853514, http://www.chemspider.com/Chemical-Structure.13853514.html (accessed 16:50, Apr 18, 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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 189.88 (Adapted Stein & Brown method) Melting Pt (deg C): -7.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.27 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 205.8 deg C VP (exp database): 2.08E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.566e+004 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-007 atm-m3/mole Group Method: 2.94E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.122E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -5.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8599 Biowin2 (Non-Linear Model) : 0.9899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9983 (weeks ) Biowin4 (Primary Survey Model) : 3.8465 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8938 Biowin6 (MITI Non-Linear Model): 0.9512 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5349 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): 27.7 Pa (0.208 mm Hg) Log Koa (Koawin est ): 5.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-007 Octanol/air (Koa) model: 5.62E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.91E-006 Mackay model : 8.65E-006 Octanol/air (Koa) model: 4.5E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7545 E-12 cm3/molecule-sec Half-Life = 2.849 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.186 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.28E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.465E-002 L/mol-sec Kb Half-Life at pH 8: 179.673 days Kb Half-Life at pH 7: 4.919 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.29 (estimated) Volatilization from Water: Henry LC: 2.94E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.391E+004 hours (996.4 days) Half-Life from Model Lake : 2.61E+005 hours (1.087E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.61 68.4 1000 Water 39 360 1000 Soil 60.3 720 1000 Sediment 0.0727 3.24e+003 0 Persistence Time: 542 hr
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