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Diethyl ethylidenemalonate
CCOC(=O)C(=CC)C(=O)OCC
InChI=1S/C9H14O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4H,5-6H2,1-3H3
LBBAWVLUOZVYCC-UHFFFAOYSA-N
CSID:66465, http://www.chemspider.com/Chemical-Structure.66465.html (accessed 12:29, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.69 (Adapted Stein & Brown method) Melting Pt (deg C): -69.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.245 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1746 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8010.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.438E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -4.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.525 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0073 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0681 (weeks ) Biowin4 (Primary Survey Model) : 4.0370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9519 Biowin6 (MITI Non-Linear Model): 0.9520 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9195 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): 30.1 Pa (0.226 mm Hg) Log Koa (Koawin est ): 6.525 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-008 Octanol/air (Koa) model: 8.22E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.6E-006 Mackay model : 7.96E-006 Octanol/air (Koa) model: 6.58E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.1046 E-12 cm3/molecule-sec Half-Life = 0.758 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.100 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 5.78E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.28 Log Koc: 1.285 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.909E-003 L/mol-sec Kb Half-Life at pH 8: 5.619 years Kb Half-Life at pH 7: 56.190 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.624 (BCF = 4.206) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 3.83E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2087 hours (86.98 days) Half-Life from Model Lake : 2.289E+004 hours (953.6 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.989 10.4 1000 Water 34.3 360 1000 Soil 64.7 720 1000 Sediment 0.0936 3.24e+003 0 Persistence Time: 420 hr
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