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Ethyl 2-fluoro-3-oxobutanoate
CCOC(=O)C(C(=O)C)F
InChI=1S/C6H9FO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
SHTFQLHOTAJQRJ-UHFFFAOYSA-N
CSID:200365, http://www.chemspider.com/Chemical-Structure.200365.html (accessed 07:00, Apr 26, 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) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.21 (Adapted Stein & Brown method) Melting Pt (deg C): -29.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.497e+005 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5354e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.555E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -4.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8580 Biowin2 (Non-Linear Model) : 0.9894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9895 (weeks ) Biowin4 (Primary Survey Model) : 3.8408 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7499 Biowin6 (MITI Non-Linear Model): 0.1100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3170 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): 332 Pa (2.49 mm Hg) Log Koa (Koawin est ): 4.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E-009 Octanol/air (Koa) model: 8.79E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.26E-007 Mackay model : 7.23E-007 Octanol/air (Koa) model: 7.03E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2457 E-12 cm3/molecule-sec Half-Life = 8.586 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 103.038 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.25E-007 (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 : 1.387E+001 L/mol-sec Kb Half-Life at pH 8: 13.877 hours Kb Half-Life at pH 7: 5.782 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.34 (estimated) Volatilization from Water: Henry LC: 3.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2285 hours (95.22 days) Half-Life from Model Lake : 2.503E+004 hours (1043 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.73 206 1000 Water 42.4 360 1000 Soil 53.8 720 1000 Sediment 0.0779 3.24e+003 0 Persistence Time: 443 hr
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