2-[2-Acetoxy-3-(2-acetoxy-3,5-dimethylbenzyl)benzyl]-4,6-dimethylphenyl acetate
Cc1cc(c(c(c1)Cc2cccc(c2OC(=O)C)Cc3cc(cc(c3OC(=O)C)C)C)OC(=O)C)C
InChI=1S/C30H32O6/c1-17-11-19(3)28(34-21(5)31)26(13-17)15-24-9-8-10-25(30(24)36-23(7)33)16-27-14-18(2)12-20(4)29(27)35-22(6)32/h8-14H,15-16H2,1-7H3
IGCPISDCXZKOQS-UHFFFAOYSA-N
CSID:210978, http://www.chemspider.com/Chemical-Structure.210978.html (accessed 23:50, 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) = 7.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.76 (Adapted Stein & Brown method) Melting Pt (deg C): 234.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-012 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.000861 log Kow used: 7.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0001127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.219E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.02 (KowWin est) Log Kaw used: -8.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3655 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0910 (months ) Biowin4 (Primary Survey Model) : 3.4185 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4030 Biowin6 (MITI Non-Linear Model): 0.0861 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2858 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): 1.39E-007 Pa (1.04E-009 mm Hg) Log Koa (Koawin est ): 15.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.6 Octanol/air (Koa) model: 571 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.8891 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.143 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.028E+007 Log Koc: 7.012 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.051E+000 L/mol-sec Kb Half-Life at pH 8: 2.629 days Kb Half-Life at pH 7: 26.289 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.786 (BCF = 6.108e+004) log Kow used: 7.02 (estimated) Volatilization from Water: Henry LC: 1.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.177E+007 hours (4.902E+005 days) Half-Life from Model Lake : 1.283E+008 hours (5.348E+006 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0312 4.29 1000 Water 1.5 1.44e+003 1000 Soil 33.8 2.88e+003 1000 Sediment 64.7 1.3e+004 0 Persistence Time: 4.89e+003 hr
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