Try beta.chemspider
5-[Bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-2-methoxybenzyl acetate
CC(=O)OCc1cc(ccc1OC)C(C2C(=O)CC(CC2=O)(C)C)C3C(=O)CC(CC3=O)(C)C
InChI=1S/C27H34O7/c1-15(28)34-14-17-9-16(7-8-22(17)33-6)23(24-18(29)10-26(2,3)11-19(24)30)25-20(31)12-27(4,5)13-21(25)32/h7-9,23-25H,10-14H2,1-6H3
VHGPCRYZGLUHQX-UHFFFAOYSA-N
CSID:2983663, http://www.chemspider.com/Chemical-Structure.2983663.html (accessed 14:12, Jun 16, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.68 (Adapted Stein & Brown method) Melting Pt (deg C): 251.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-013 (Modified Grain method) Subcooled liquid VP: 1.96E-010 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): 0.1891 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.191E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -16.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5437 Biowin2 (Non-Linear Model) : 0.1164 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6524 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0106 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5228 Biowin6 (MITI Non-Linear Model): 0.1351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3037 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): 2.61E-008 Pa (1.96E-010 mm Hg) Log Koa (Koawin est ): 21.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 115 Octanol/air (Koa) model: 4.35E+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 = 70.2004 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.828 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.521E+004 Log Koc: 4.547 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec Kb Half-Life at pH 8: 19.824 days Kb Half-Life at pH 7: 198.236 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.696 (BCF = 496.2) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 3.55E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.578E+015 hours (1.491E+014 days) Half-Life from Model Lake : 3.903E+016 hours (1.626E+015 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 4.4e-009 3.66 1000 Water 3.67 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 4.48 3.89e+004 0 Persistence Time: 8.48e+003 hr
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