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Trimethyl 2,4,6-trimethyl-1,3,5-benzenetricarboxylate
Cc1c(c(c(c(c1C(=O)OC)C)C(=O)OC)C)C(=O)OC
InChI=1S/C15H18O6/c1-7-10(13(16)19-4)8(2)12(15(18)21-6)9(3)11(7)14(17)20-5/h1-6H3
XGKKQMVCUQXXCE-UHFFFAOYSA-N
CSID:2033186, http://www.chemspider.com/Chemical-Structure.2033186.html (accessed 02:04, Apr 30, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.66 (Adapted Stein & Brown method) Melting Pt (deg C): 81.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-005 (Modified Grain method) Subcooled liquid VP: 0.000114 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): 27.56 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 449.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-009 atm-m3/mole Group Method: 2.56E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.581E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -7.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2940 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7449 (weeks-months) Biowin4 (Primary Survey Model) : 3.9044 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9934 Biowin6 (MITI Non-Linear Model): 0.9128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0024 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): 0.0152 Pa (0.000114 mm Hg) Log Koa (Koawin est ): 10.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000197 Octanol/air (Koa) model: 0.00428 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00708 Mackay model : 0.0155 Octanol/air (Koa) model: 0.255 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2112 E-12 cm3/molecule-sec Half-Life = 4.837 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 58.045 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1667 Log Koc: 3.222 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.764E-001 L/mol-sec Kb Half-Life at pH 8: 11.861 days Kb Half-Life at pH 7: 118.605 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.718 (BCF = 52.26) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 2.56E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.924E+006 hours (1.635E+005 days) Half-Life from Model Lake : 4.28E+007 hours (1.783E+006 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.00195 116 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.387 8.1e+003 0 Persistence Time: 1.8e+003 hr
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