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Diethyl (1-ethoxyethylidene)malonate
CCOC(=C(C(=O)OCC)C(=O)OCC)C
InChI=1S/C11H18O5/c1-5-14-8(4)9(10(12)15-6-2)11(13)16-7-3/h5-7H2,1-4H3
TWYCKMOLLPVQMA-UHFFFAOYSA-N
CSID:89911, http://www.chemspider.com/Chemical-Structure.89911.html (accessed 15:44, Jun 16, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.33 (Adapted Stein & Brown method) Melting Pt (deg C): -39.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0174 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1585 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.326E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -5.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6389 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9621 (weeks ) Biowin4 (Primary Survey Model) : 3.9637 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8659 Biowin6 (MITI Non-Linear Model): 0.8839 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6822 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): 2.31 Pa (0.0173 mm Hg) Log Koa (Koawin est ): 7.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-006 Octanol/air (Koa) model: 4.03E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.7E-005 Mackay model : 0.000104 Octanol/air (Koa) model: 0.000322 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.1503 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.727 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 7.55E-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 : 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 = 0.456 (BCF = 2.857) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 4.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.882E+004 hours (784.3 days) Half-Life from Model Lake : 2.055E+005 hours (8562 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.282 3.2 1000 Water 35.7 360 1000 Soil 64 720 1000 Sediment 0.0847 3.24e+003 0 Persistence Time: 435 hr
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