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Diethyl 4-(dimethoxymethyl)-3-(2-methoxy-2-oxoethyl)-1,1-cyclohexanedicarboxylate
CCOC(=O)C1(CCC(C(C1)CC(=O)OC)C(OC)OC)C(=O)OCC
InChI=1S/C18H30O8/c1-6-25-16(20)18(17(21)26-7-2)9-8-13(15(23-4)24-5)12(11-18)10-14(19)22-3/h12-13,15H,6-11H2,1-5H3
PIIDRUYPBNGJOR-UHFFFAOYSA-N
CSID:336080, http://www.chemspider.com/Chemical-Structure.336080.html (accessed 22:08, Jun 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.39 (Adapted Stein & Brown method) Melting Pt (deg C): 78.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-006 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 39.04 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 956.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.582E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -9.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2132 Biowin2 (Non-Linear Model) : 0.7938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5629 (weeks-months) Biowin4 (Primary Survey Model) : 3.8215 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8837 Biowin6 (MITI Non-Linear Model): 0.7263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2640 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): 0.00296 Pa (2.22E-005 mm Hg) Log Koa (Koawin est ): 12.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00101 Octanol/air (Koa) model: 0.392 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0353 Mackay model : 0.075 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7491 E-12 cm3/molecule-sec Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.985 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 116.6 Log Koc: 2.067 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.231E-002 L/mol-sec Kb Half-Life at pH 8: 189.614 days Kb Half-Life at pH 7: 5.191 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.150 (BCF = 14.13) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 3.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.943E+008 hours (1.226E+007 days) Half-Life from Model Lake : 3.21E+009 hours (1.338E+008 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 3.39e-005 9.97 1000 Water 17.1 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 1.61e+003 hr
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