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4-[(4,4-Dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]phenyl benzoate
CC1(CC(=O)C(C(=O)C1)C(c2ccc(cc2)OC(=O)c3ccccc3)C4=C(CC(CC4=O)(C)C)O)C
InChI=1S/C30H32O6/c1-29(2)14-21(31)26(22(32)15-29)25(27-23(33)16-30(3,4)17-24(27)34)18-10-12-20(13-11-18)36-28(35)19-8-6-5-7-9-19/h5-13,25-26,33H,14-17H2,1-4H3
LLOOGCUEOKPLRT-UHFFFAOYSA-N
CSID:2349808, http://www.chemspider.com/Chemical-Structure.2349808.html (accessed 20:12, Apr 23, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.13 (Adapted Stein & Brown method) Melting Pt (deg C): 279.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-018 (Modified Grain method) Subcooled liquid VP: 6.3E-015 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): 0.02494 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046817 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.511E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -16.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6832 Biowin2 (Non-Linear Model) : 0.2385 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8751 (months ) Biowin4 (Primary Survey Model) : 3.0641 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4091 Biowin6 (MITI Non-Linear Model): 0.0696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1844 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): 8.4E-013 Pa (6.3E-015 mm Hg) Log Koa (Koawin est ): 21.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+006 Octanol/air (Koa) model: 5.36E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.6263 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.091 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.853E+004 Log Koc: 4.268 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.650E-001 L/mol-sec Kb Half-Life at pH 8: 30.275 days Kb Half-Life at pH 7: 302.749 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.385 (BCF = 2429) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 2.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.651E+014 hours (2.355E+013 days) Half-Life from Model Lake : 6.165E+015 hours (2.569E+014 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.00203 1.38 1000 Water 5.01 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 29.5 1.3e+004 0 Persistence Time: 3.79e+003 hr
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