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2-[(1-Chlorocyclohexyl)methyl]-5-methoxy-1,4-phenylene diacetate
CC(=O)Oc1cc(c(cc1OC)OC(=O)C)CC2(CCCCC2)Cl
InChI=1S/C18H23ClO5/c1-12(20)23-15-10-16(22-3)17(24-13(2)21)9-14(15)11-18(19)7-5-4-6-8-18/h9-10H,4-8,11H2,1-3H3
NYRMTEAAAYXTHU-UHFFFAOYSA-N
CSID:4474204, http://www.chemspider.com/Chemical-Structure.4474204.html (accessed 15:30, May 15, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.83 (Adapted Stein & Brown method) Melting Pt (deg C): 118.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-006 (Modified Grain method) Subcooled liquid VP: 1.39E-005 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): 0.123 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9843 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.301E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -5.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8182 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1772 (months ) Biowin4 (Primary Survey Model) : 3.5483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6685 Biowin6 (MITI Non-Linear Model): 0.4046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1425 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): 0.00185 Pa (1.39E-005 mm Hg) Log Koa (Koawin est ): 11.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00162 Octanol/air (Koa) model: 0.0409 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0552 Mackay model : 0.115 Octanol/air (Koa) model: 0.766 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.2310 E-12 cm3/molecule-sec Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.546 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2426 Log Koc: 3.385 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.808E+000 L/mol-sec Kb Half-Life at pH 8: 1.381 days Kb Half-Life at pH 7: 13.812 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.513 (BCF = 3261) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 4.33E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.547E+004 hours (1061 days) Half-Life from Model Lake : 2.78E+005 hours (1.158E+004 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.0681 9.09 1000 Water 4.92 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 39.8 1.3e+004 0 Persistence Time: 3.4e+003 hr
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