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Diethyl [4-(benzyloxy)benzylidene]malonate
CCOC(=O)C(=Cc1ccc(cc1)OCc2ccccc2)C(=O)OCC
InChI=1S/C21H22O5/c1-3-24-20(22)19(21(23)25-4-2)14-16-10-12-18(13-11-16)26-15-17-8-6-5-7-9-17/h5-14H,3-4,15H2,1-2H3
VWHQKXNYOOUFKX-UHFFFAOYSA-N
CSID:13668886, http://www.chemspider.com/Chemical-Structure.13668886.html (accessed 17:27, May 23, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.12 (Adapted Stein & Brown method) Melting Pt (deg C): 85.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-007 (Modified Grain method) Subcooled liquid VP: 2.27E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5377 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.108E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -8.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1872 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6603 (weeks-months) Biowin4 (Primary Survey Model) : 3.8763 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6646 Biowin6 (MITI Non-Linear Model): 0.5969 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5291 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000303 Pa (2.27E-006 mm Hg) Log Koa (Koawin est ): 13.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00991 Octanol/air (Koa) model: 6.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.442 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.7282 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.870 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.204E+004 Log Koc: 4.080 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 = 2.938 (BCF = 867) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 5.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.112E+007 hours (8.798E+005 days) Half-Life from Model Lake : 2.303E+008 hours (9.598E+006 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.000472 3.99 1000 Water 9.34 900 1000 Soil 79.1 1.8e+003 1000 Sediment 11.5 8.1e+003 0 Persistence Time: 2.07e+003 hr
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