5-Isopropenyl-2-methylcyclohexyl acetate
CC1CCC(CC1OC(=O)C)C(=C)C
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
TUSIZTVSUSBSQI-UHFFFAOYSA-N
CSID:28089, http://www.chemspider.com/Chemical-Structure.28089.html (accessed 16:04, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.13 (Adapted Stein & Brown method) Melting Pt (deg C): 1.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0485 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.307 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.71E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.508E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -1.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8283 Biowin2 (Non-Linear Model) : 0.9866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9056 (weeks ) Biowin4 (Primary Survey Model) : 3.7935 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5820 Biowin6 (MITI Non-Linear Model): 0.4358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3805 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): 6.19 Pa (0.0464 mm Hg) Log Koa (Koawin est ): 5.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85E-007 Octanol/air (Koa) model: 1.65E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.75E-005 Mackay model : 3.88E-005 Octanol/air (Koa) model: 1.32E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.5507 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.929 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 2.82E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 592 Log Koc: 2.772 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 = 2.673 (BCF = 470.5) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 0.000871 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.371 hours Half-Life from Model Lake : 143.3 hours (5.973 days) Removal In Wastewater Treatment: Total removal: 59.45 percent Total biodegradation: 0.40 percent Total sludge adsorption: 45.13 percent Total to Air: 13.92 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.495 3.3 1000 Water 15.8 360 1000 Soil 79.1 720 1000 Sediment 4.63 3.24e+003 0 Persistence Time: 431 hr
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