4-Methyl-2-(2-methyl-2-propanyl)cyclohexyl acetate
CC1CCC(C(C1)C(C)(C)C)OC(=O)C
InChI=1S/C13H24O2/c1-9-6-7-12(15-10(2)14)11(8-9)13(3,4)5/h9,11-12H,6-8H2,1-5H3
CQAJCSVXUQEABC-UHFFFAOYSA-N
CSID:17334428, http://www.chemspider.com/Chemical-Structure.17334428.html (accessed 13:13, Apr 18, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 245.37 (Adapted Stein & Brown method) Melting Pt (deg C): 18.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0348 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.778 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-003 atm-m3/mole Group Method: 1.17E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.500E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -1.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6367 Biowin2 (Non-Linear Model) : 0.9129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6580 (weeks-months) Biowin4 (Primary Survey Model) : 3.6169 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5904 Biowin6 (MITI Non-Linear Model): 0.4156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0342 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): 4.49 Pa (0.0337 mm Hg) Log Koa (Koawin est ): 6.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E-007 Octanol/air (Koa) model: 3.17E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.41E-005 Mackay model : 5.34E-005 Octanol/air (Koa) model: 2.54E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.1916 E-12 cm3/molecule-sec Half-Life = 0.661 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.927 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.88E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 855.4 Log Koc: 2.932 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.027 (BCF = 1064) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 0.00117 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.216 hours Half-Life from Model Lake : 146.4 hours (6.098 days) Removal In Wastewater Treatment: Total removal: 76.62 percent Total biodegradation: 0.55 percent Total sludge adsorption: 66.73 percent Total to Air: 9.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.873 15.9 1000 Water 7.89 900 1000 Soil 78.5 1.8e+003 1000 Sediment 12.7 8.1e+003 0 Persistence Time: 1.08e+003 hr
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