Methyl 4-[bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]benzoate
CC1(CC(=C(C(=O)C1)C(c2ccc(cc2)C(=O)OC)C3=C(CC(CC3=O)(C)C)O)O)C
InChI=1S/C25H30O6/c1-24(2)10-16(26)21(17(27)11-24)20(14-6-8-15(9-7-14)23(30)31-5)22-18(28)12-25(3,4)13-19(22)29/h6-9,20,26,28H,10-13H2,1-5H3
JRFQRNYRDJIERT-UHFFFAOYSA-N
CSID:2210008, http://www.chemspider.com/Chemical-Structure.2210008.html (accessed 10:55, Apr 18, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.72 (Adapted Stein & Brown method) Melting Pt (deg C): 255.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-016 (Modified Grain method) Subcooled liquid VP: 6.18E-014 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): 0.2957 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020217 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 : 2.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.549E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -12.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7366 Biowin2 (Non-Linear Model) : 0.3757 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1727 (months ) Biowin4 (Primary Survey Model) : 3.3004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5841 Biowin6 (MITI Non-Linear Model): 0.2532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5198 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): 8.24E-012 Pa (6.18E-014 mm Hg) Log Koa (Koawin est ): 17.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.64E+005 Octanol/air (Koa) model: 7.45E+004 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 = 206.6138 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 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 : 17.09 Log Koc: 1.233 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec Kb Half-Life at pH 8: 1.135 years Kb Half-Life at pH 7: 11.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.771 (BCF = 590.6) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 2.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.633E+011 hours (1.93E+010 days) Half-Life from Model Lake : 5.054E+012 hours (2.106E+011 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.0152 0.637 1000 Water 11.5 1.44e+003 1000 Soil 76.9 2.88e+003 1000 Sediment 11.6 1.3e+004 0 Persistence Time: 1.89e+003 hr
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