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2-(4-Fluorophenyl)-2-oxoethyl 4-(2-methyl-2-propanyl)cyclohexanecarboxylate
CC(C)(C)C1CCC(CC1)C(=O)OCC(=O)c2ccc(cc2)F
InChI=1S/C19H25FO3/c1-19(2,3)15-8-4-14(5-9-15)18(22)23-12-17(21)13-6-10-16(20)11-7-13/h6-7,10-11,14-15H,4-5,8-9,12H2,1-3H3
QMGXPYHZBCDBNM-UHFFFAOYSA-N
CSID:1760902, http://www.chemspider.com/Chemical-Structure.1760902.html (accessed 14:18, May 21, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.72 (Adapted Stein & Brown method) Melting Pt (deg C): 125.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-006 (Modified Grain method) Subcooled liquid VP: 3.59E-005 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): 0.2009 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-006 atm-m3/mole Group Method: 1.23E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.450E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -4.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2179 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9898 (months ) Biowin4 (Primary Survey Model) : 3.4522 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4927 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7138 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): 0.00479 Pa (3.59E-005 mm Hg) Log Koa (Koawin est ): 9.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000627 Octanol/air (Koa) model: 0.00159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0221 Mackay model : 0.0477 Octanol/air (Koa) model: 0.113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.0213 E-12 cm3/molecule-sec Half-Life = 0.763 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6214 Log Koc: 3.793 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.892E-001 L/mol-sec Kb Half-Life at pH 8: 42.402 days Kb Half-Life at pH 7: 1.161 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.667 (BCF = 464.8) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 1.09E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 963.3 hours (40.14 days) Half-Life from Model Lake : 1.066E+004 hours (444.1 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.222 18.3 1000 Water 5.58 1.44e+003 1000 Soil 49.9 2.88e+003 1000 Sediment 44.3 1.3e+004 0 Persistence Time: 2.93e+003 hr
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