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Methyl cyclohexyl(phenyl)acetate
COC(=O)C(c1ccccc1)C2CCCCC2
InChI=1S/C15H20O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13-14H,3,6-7,10-11H2,1H3
CHGRSXGBVBMMAP-UHFFFAOYSA-N
CSID:18950154, http://www.chemspider.com/Chemical-Structure.18950154.html (accessed 04:45, Apr 24, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.27 (Adapted Stein & Brown method) Melting Pt (deg C): 57.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000505 (Modified Grain method) Subcooled liquid VP: 0.00102 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): 2.505 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6956 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.163E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -2.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9939 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7731 (weeks ) Biowin4 (Primary Survey Model) : 3.6779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5075 Biowin6 (MITI Non-Linear Model): 0.5500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0274 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): 0.136 Pa (0.00102 mm Hg) Log Koa (Koawin est ): 7.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-005 Octanol/air (Koa) model: 1.03E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000796 Mackay model : 0.00176 Octanol/air (Koa) model: 0.000826 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.2586 E-12 cm3/molecule-sec Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.894 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5514 Log Koc: 3.741 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.528E-003 L/mol-sec Kb Half-Life at pH 8: 2.305 years Kb Half-Life at pH 7: 23.051 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.971 (BCF = 936.3) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 3.42E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 27.65 hours (1.152 days) Half-Life from Model Lake : 429.4 hours (17.89 days) Removal In Wastewater Treatment: Total removal: 69.36 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.25 percent Total to Air: 0.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.28 15.8 1000 Water 19.1 360 1000 Soil 66.4 720 1000 Sediment 13.2 3.24e+003 0 Persistence Time: 522 hr
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