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4-Isopropenyl-1-methylcyclohexyl acetate
CC(=C)C1CCC(CC1)(C)OC(=O)C
InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3
URVNHQCLMBMWIW-UHFFFAOYSA-N
CSID:80029, http://www.chemspider.com/Chemical-Structure.80029.html (accessed 15:45, May 11, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 234.82 (Adapted Stein & Brown method) Melting Pt (deg C): 14.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0608 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.741 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.096 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]: 2.029E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -1.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6443 Biowin2 (Non-Linear Model) : 0.9294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months) Biowin4 (Primary Survey Model) : 3.6401 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6445 Biowin6 (MITI Non-Linear Model): 0.6539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1527 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): 7.71 Pa (0.0578 mm Hg) Log Koa (Koawin est ): 5.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E-007 Octanol/air (Koa) model: 1.81E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.41E-005 Mackay model : 3.11E-005 Octanol/air (Koa) model: 1.45E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.3327 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.127 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): 2.26E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 540.2 Log Koc: 2.733 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 = 2.700 (BCF = 501.4) log Kow used: 4.42 (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: 60.96 percent Total biodegradation: 0.41 percent Total sludge adsorption: 47.22 percent Total to Air: 13.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.259 3.59 1000 Water 9.08 900 1000 Soil 85 1.8e+003 1000 Sediment 5.67 8.1e+003 0 Persistence Time: 981 hr
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