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2-Methylcyclohexyl palmitate
CCCCCCCCCCCCCCCC(=O)OC1CCCCC1C
InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23(24)25-22-19-17-16-18-21(22)2/h21-22H,3-20H2,1-2H3
HEJYYMALYZHULQ-UHFFFAOYSA-N
CSID:2290797, http://www.chemspider.com/Chemical-Structure.2290797.html (accessed 19:51, Apr 29, 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) = 9.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.20 (Adapted Stein & Brown method) Melting Pt (deg C): 119.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-006 (Modified Grain method) Subcooled liquid VP: 9.72E-006 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): 1.955e-005 log Kow used: 9.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7774e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-002 atm-m3/mole Group Method: 2.56E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.658E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.94 (KowWin est) Log Kaw used: -0.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8623 Biowin2 (Non-Linear Model) : 0.9806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8585 (weeks ) Biowin4 (Primary Survey Model) : 3.8370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8033 Biowin6 (MITI Non-Linear Model): 0.8222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4938 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): 0.0013 Pa (9.72E-006 mm Hg) Log Koa (Koawin est ): 9.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00231 Octanol/air (Koa) model: 0.00234 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0772 Mackay model : 0.156 Octanol/air (Koa) model: 0.158 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.0794 E-12 cm3/molecule-sec Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.001 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.619E+005 Log Koc: 5.821 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.104E-003 L/mol-sec Kb Half-Life at pH 8: 3.092 years Kb Half-Life at pH 7: 30.917 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.94 (estimated) Volatilization from Water: Henry LC: 0.0256 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.959 hours Half-Life from Model Lake : 178.8 hours (7.451 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.269 8 1000 Water 3.72 360 1000 Soil 28.3 720 1000 Sediment 67.7 3.24e+003 0 Persistence Time: 1.25e+003 hr
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