2-(2,4-Dimethylphenyl)-2-oxoethyl 4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzoate
Cc1ccc(c(c1)C)C(=O)COC(=O)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C
InChI=1S/C25H32O4/c1-15-9-10-18(16(2)11-15)21(26)14-29-23(28)17-12-19(24(3,4)5)22(27)20(13-17)25(6,7)8/h9-13,27H,14H2,1-8H3
WZGIJTFUKSCAPY-UHFFFAOYSA-N
CSID:1900382, http://www.chemspider.com/Chemical-Structure.1900382.html (accessed 02:38, Apr 20, 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) = 6.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.97 (Adapted Stein & Brown method) Melting Pt (deg C): 204.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-010 (Modified Grain method) Subcooled liquid VP: 1.11E-008 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): 0.01562 log Kow used: 6.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-011 atm-m3/mole Group Method: 7.92E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.710E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.90 (KowWin est) Log Kaw used: -8.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5971 Biowin2 (Non-Linear Model) : 0.4063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9231 (months ) Biowin4 (Primary Survey Model) : 3.0781 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3693 Biowin6 (MITI Non-Linear Model): 0.0695 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6438 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): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 15.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 1.72E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.1228 E-12 cm3/molecule-sec Half-Life = 0.663 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.961 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.237E+005 Log Koc: 5.092 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.162E-002 L/mol-sec Kb Half-Life at pH 8: 192.745 days Kb Half-Life at pH 7: 5.277 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.324 (BCF = 2109) log Kow used: 6.90 (estimated) Volatilization from Water: Henry LC: 2.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.209E+007 hours (1.754E+006 days) Half-Life from Model Lake : 4.592E+008 hours (1.913E+007 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 0.00624 15.9 1000 Water 1.34 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 55.9 1.3e+004 0 Persistence Time: 5.98e+003 hr
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