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Diethyl 2-butyl-3-oxosuccinate
CCCCC(C(=O)C(=O)OCC)C(=O)OCC
InChI=1S/C12H20O5/c1-4-7-8-9(11(14)16-5-2)10(13)12(15)17-6-3/h9H,4-8H2,1-3H3
OMLOIWHCTGVISI-UHFFFAOYSA-N
CSID:219999, http://www.chemspider.com/Chemical-Structure.219999.html (accessed 13:28, May 9, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.68 (Adapted Stein & Brown method) Melting Pt (deg C): -3.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00462 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1450 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 677.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.024E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -6.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0880 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2381 (weeks ) Biowin4 (Primary Survey Model) : 4.2223 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8705 Biowin6 (MITI Non-Linear Model): 0.9221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5874 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): 0.616 Pa (0.00462 mm Hg) Log Koa (Koawin est ): 7.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E-006 Octanol/air (Koa) model: 1.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000176 Mackay model : 0.000389 Octanol/air (Koa) model: 0.00152 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.0877 E-12 cm3/molecule-sec Half-Life = 0.965 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.576 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000283 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.21 Log Koc: 1.210 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.474E-003 L/mol-sec Kb Half-Life at pH 8: 14.897 years Kb Half-Life at pH 7: 148.968 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.422 (BCF = 2.641) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 9.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.006E+005 hours (4190 days) Half-Life from Model Lake : 1.097E+006 hours (4.572E+004 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.176 23.2 1000 Water 30.3 360 1000 Soil 69.4 720 1000 Sediment 0.0706 3.24e+003 0 Persistence Time: 615 hr
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