Try beta.chemspider
Trimethyl 1,3,5-benzenetricarboxylate
COC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC
InChI=1S/C12H12O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h4-6H,1-3H3
RGCHNYAILFZUPL-UHFFFAOYSA-N
CSID:68386, http://www.chemspider.com/Chemical-Structure.68386.html (accessed 05:55, Jun 13, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.34 (Adapted Stein & Brown method) Melting Pt (deg C): 11.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000861 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1207 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-009 atm-m3/mole Group Method: 2.08E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.367E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -7.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1500 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0624 (weeks ) Biowin4 (Primary Survey Model) : 4.1707 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0189 Biowin6 (MITI Non-Linear Model): 0.9526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8266 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.115 Pa (0.000861 mm Hg) Log Koa (Koawin est ): 8.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E-005 Octanol/air (Koa) model: 0.000132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000943 Mackay model : 0.00209 Octanol/air (Koa) model: 0.0104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6739 E-12 cm3/molecule-sec Half-Life = 15.872 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 346.7 Log Koc: 2.540 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.110E+000 L/mol-sec Kb Half-Life at pH 8: 7.224 days Kb Half-Life at pH 7: 72.238 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.454 (BCF = 2.844) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 2.08E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.47E+006 hours (1.863E+005 days) Half-Life from Model Lake : 4.877E+007 hours (2.032E+006 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.00435 381 1000 Water 29.1 360 1000 Soil 70.8 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 652 hr
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