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Diethyl propionylmalonate
CCC(=O)C(C(=O)OCC)C(=O)OCC
InChI=1S/C10H16O5/c1-4-7(11)8(9(12)14-5-2)10(13)15-6-3/h8H,4-6H2,1-3H3
DOYKFDRIECFSJW-UHFFFAOYSA-N
CSID:28505, http://www.chemspider.com/Chemical-Structure.28505.html (accessed 04:57, Jun 1, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 250.56 (Adapted Stein & Brown method) Melting Pt (deg C): -24.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0264 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.221e+004 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.382E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -7.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9998 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9793 (weeks ) Biowin4 (Primary Survey Model) : 3.9715 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9729 Biowin6 (MITI Non-Linear Model): 0.9629 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4613 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): 3.45 Pa (0.0259 mm Hg) Log Koa (Koawin est ): 7.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E-007 Octanol/air (Koa) model: 1.63E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.14E-005 Mackay model : 6.95E-005 Octanol/air (Koa) model: 0.0013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6941 E-12 cm3/molecule-sec Half-Life = 2.279 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.343 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.04E-005 (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 : 8.742E-002 L/mol-sec Kb Half-Life at pH 8: 91.760 days Kb Half-Life at pH 7: 2.512 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.25 (estimated) Volatilization from Water: Henry LC: 6.57E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.31E+006 hours (5.46E+004 days) Half-Life from Model Lake : 1.43E+007 hours (5.957E+005 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 0.0153 54.7 1000 Water 38.1 360 1000 Soil 61.8 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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