2-Isopropyl-5-methylcyclohexyl acetate
CC1CCC(C(C1)OC(=O)C)C(C)C
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3
XHXUANMFYXWVNG-UHFFFAOYSA-N
CSID:25928, http://www.chemspider.com/Chemical-Structure.25928.html (accessed 02:20, Oct 3, 2023)
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) = 4.39 Log Kow (Exper. database match) = 4.00 Exper. Ref: Griffin,S et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 234.50 (Adapted Stein & Brown method) Melting Pt (deg C): 0.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0913 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 227 deg C VP (exp database): 1.04E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 17.13 log Kow used: 4.00 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-004 atm-m3/mole Group Method: 8.29E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.391E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (exp database) Log Kaw used: -1.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8273 Biowin2 (Non-Linear Model) : 0.9862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9011 (weeks ) Biowin4 (Primary Survey Model) : 3.7906 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5134 Biowin6 (MITI Non-Linear Model): 0.3884 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2821 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): 13.9 Pa (0.104 mm Hg) Log Koa (Koawin est ): 5.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-007 Octanol/air (Koa) model: 6.07E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.81E-006 Mackay model : 1.73E-005 Octanol/air (Koa) model: 4.85E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4105 E-12 cm3/molecule-sec Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.972 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.26E-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 = 2.380 (BCF = 239.9) log Kow used: 4.00 (expkow database) Volatilization from Water: Henry LC: 0.000829 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.432 hours Half-Life from Model Lake : 144.6 hours (6.025 days) Removal In Wastewater Treatment: Total removal: 45.68 percent Total biodegradation: 0.26 percent Total sludge adsorption: 26.84 percent Total to Air: 18.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.9 13.9 1000 Water 16.4 360 1000 Soil 79.6 720 1000 Sediment 2.09 3.24e+003 0 Persistence Time: 419 hr
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