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Benzyl 3-oxocyclobutanecarboxylate
c1ccc(cc1)COC(=O)C2CC(=O)C2
InChI=1S/C12H12O3/c13-11-6-10(7-11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
OPGPYIKNRCXNQY-UHFFFAOYSA-N
CSID:16043492, http://www.chemspider.com/Chemical-Structure.16043492.html (accessed 12:22, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.58 (Adapted Stein & Brown method) Melting Pt (deg C): 86.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000216 (Modified Grain method) Subcooled liquid VP: 0.00085 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): 3114 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1759 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-009 atm-m3/mole Group Method: 4.99E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.864E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -6.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9594 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8876 (weeks ) Biowin4 (Primary Survey Model) : 3.7647 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6033 Biowin6 (MITI Non-Linear Model): 0.6746 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1492 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): 0.113 Pa (0.00085 mm Hg) Log Koa (Koawin est ): 7.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65E-005 Octanol/air (Koa) model: 2.25E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000955 Mackay model : 0.00211 Octanol/air (Koa) model: 0.0018 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4787 E-12 cm3/molecule-sec Half-Life = 1.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.162 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.94 Log Koc: 1.924 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.464E-001 L/mol-sec Kb Half-Life at pH 8: 54.800 days Kb Half-Life at pH 7: 1.500 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.315 (BCF = 2.067) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 4.99E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.677E+007 hours (6.987E+005 days) Half-Life from Model Lake : 1.829E+008 hours (7.622E+006 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.00107 34.3 1000 Water 31.4 360 1000 Soil 68.6 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 634 hr
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