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Diethyl (2-phenylethyl)malonate
CCOC(=O)C(CCc1ccccc1)C(=O)OCC
InChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
LMFLGETWXFOVMQ-UHFFFAOYSA-N
CSID:73186, http://www.chemspider.com/Chemical-Structure.73186.html (accessed 23:45, May 2, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.29 (Adapted Stein & Brown method) Melting Pt (deg C): 11.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000776 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 19.69 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.371E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -5.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1528 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8426 (weeks ) Biowin4 (Primary Survey Model) : 3.8607 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6970 Biowin6 (MITI Non-Linear Model): 0.8162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5520 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): 0.103 Pa (0.000776 mm Hg) Log Koa (Koawin est ): 8.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.9E-005 Octanol/air (Koa) model: 0.000185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00105 Mackay model : 0.00231 Octanol/air (Koa) model: 0.0146 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9596 E-12 cm3/molecule-sec Half-Life = 0.976 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.711 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 775.4 Log Koc: 2.890 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.493E-003 L/mol-sec Kb Half-Life at pH 8: 6.287 years Kb Half-Life at pH 7: 62.873 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.005 (BCF = 101.1) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9067 hours (377.8 days) Half-Life from Model Lake : 9.905E+004 hours (4127 days) Removal In Wastewater Treatment: Total removal: 13.27 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.07 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.87 23.4 1000 Water 20.2 360 1000 Soil 78 720 1000 Sediment 0.916 3.24e+003 0 Persistence Time: 592 hr
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