2-Oxo-2-phenylethyl propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CCCOC(=O)C1C2CC(C1C(=O)OCC(=O)c3ccccc3)C=C2
InChI=1S/C20H22O5/c1-2-10-24-19(22)17-14-8-9-15(11-14)18(17)20(23)25-12-16(21)13-6-4-3-5-7-13/h3-9,14-15,17-18H,2,10-12H2,1H3
NYFTUQKVWQQNEP-UHFFFAOYSA-N
CSID:2613395, http://www.chemspider.com/Chemical-Structure.2613395.html (accessed 06:20, Mar 29, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.00 (Adapted Stein & Brown method) Melting Pt (deg C): 110.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.04E-007 (Modified Grain method) Subcooled liquid VP: 5.62E-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): 5.714 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0728 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.49E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.339E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -7.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0678 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7225 (weeks-months) Biowin4 (Primary Survey Model) : 3.7943 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7704 Biowin6 (MITI Non-Linear Model): 0.5128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4181 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): 0.000749 Pa (5.62E-006 mm Hg) Log Koa (Koawin est ): 11.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.004 Octanol/air (Koa) model: 0.0377 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.126 Mackay model : 0.243 Octanol/air (Koa) model: 0.751 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.6003 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.927 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1580 Log Koc: 3.199 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.811E-001 L/mol-sec Kb Half-Life at pH 8: 9.104 days Kb Half-Life at pH 7: 91.042 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.238 (BCF = 17.3) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 6.49E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.669E+006 hours (6.955E+004 days) Half-Life from Model Lake : 1.821E+007 hours (7.588E+005 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.00493 1.01 1000 Water 12.2 900 1000 Soil 86.7 1.8e+003 1000 Sediment 1.14 8.1e+003 0 Persistence Time: 1.71e+003 hr
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