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Ethyl 2-[4-(2-methyl-2-propanyl)phenyl]cyclopropanecarboxylate
CCOC(=O)C1CC1c2ccc(cc2)C(C)(C)C
InChI=1S/C16H22O2/c1-5-18-15(17)14-10-13(14)11-6-8-12(9-7-11)16(2,3)4/h6-9,13-14H,5,10H2,1-4H3
UCDAWOWWZUSWFQ-UHFFFAOYSA-N
CSID:535132, http://www.chemspider.com/Chemical-Structure.535132.html (accessed 15:34, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.80 (Adapted Stein & Brown method) Melting Pt (deg C): 81.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000284 (Modified Grain method) Subcooled liquid VP: 0.000986 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): 0.8905 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-005 atm-m3/mole Group Method: 2.50E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.034E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -2.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6752 Biowin2 (Non-Linear Model) : 0.9201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5080 (weeks-months) Biowin4 (Primary Survey Model) : 3.4993 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4969 Biowin6 (MITI Non-Linear Model): 0.4052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1622 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): 0.131 Pa (0.000986 mm Hg) Log Koa (Koawin est ): 8.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E-005 Octanol/air (Koa) model: 2.52E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000824 Mackay model : 0.00182 Octanol/air (Koa) model: 0.00201 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8183 E-12 cm3/molecule-sec Half-Life = 1.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.417 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6272 Log Koc: 3.797 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.201E-002 L/mol-sec Kb Half-Life at pH 8: 1.829 years Kb Half-Life at pH 7: 18.293 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.657 (BCF = 45.43) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 2.5E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 369.2 hours (15.38 days) Half-Life from Model Lake : 4159 hours (173.3 days) Removal In Wastewater Treatment: Total removal: 83.12 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.39 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.64 32.8 1000 Water 9.76 900 1000 Soil 55.4 1.8e+003 1000 Sediment 34.2 8.1e+003 0 Persistence Time: 1.61e+003 hr
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