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Diethyl 4-hydroxy-4-methyl-2-[4-(2-methyl-2-propanyl)phenyl]-6-oxo-1,3-cyclohexanedicarboxylate
CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)c2ccc(cc2)C(C)(C)C
InChI=1S/C23H32O6/c1-7-28-20(25)18-16(24)13-23(6,27)19(21(26)29-8-2)17(18)14-9-11-15(12-10-14)22(3,4)5/h9-12,17-19,27H,7-8,13H2,1-6H3
WQOSIFNKORDPQG-UHFFFAOYSA-N
CSID:3048782, http://www.chemspider.com/Chemical-Structure.3048782.html (accessed 23:25, Apr 25, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.71 (Adapted Stein & Brown method) Melting Pt (deg C): 177.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-011 (Modified Grain method) Subcooled liquid VP: 2.36E-009 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): 9.506 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.404E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -12.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5970 Biowin2 (Non-Linear Model) : 0.8910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0641 (months ) Biowin4 (Primary Survey Model) : 3.3244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6182 Biowin6 (MITI Non-Linear Model): 0.2825 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8102 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): 3.15E-007 Pa (2.36E-009 mm Hg) Log Koa (Koawin est ): 16.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53 Octanol/air (Koa) model: 3.67E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3654 E-12 cm3/molecule-sec Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 241.1 Log Koc: 2.382 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.261E-005 L/mol-sec Kb Half-Life at pH 8: 673.454 years Kb Half-Life at pH 7: 6734.540 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.996 (BCF = 99.08) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 5.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.278E+011 hours (9.49E+009 days) Half-Life from Model Lake : 2.485E+012 hours (1.035E+011 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 1.14e-005 10.1 1000 Water 9.2 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.792 1.3e+004 0 Persistence Time: 2.83e+003 hr
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