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Trimethyl 3-hydroxy-1,3,5-pentanetricarboxylate
COC(=O)CCC(CCC(=O)OC)(C(=O)OC)O
InChI=1S/C11H18O7/c1-16-8(12)4-6-11(15,10(14)18-3)7-5-9(13)17-2/h15H,4-7H2,1-3H3
XUAJBOMRONHLNB-UHFFFAOYSA-N
CSID:4932603, http://www.chemspider.com/Chemical-Structure.4932603.html (accessed 05:19, May 8, 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) = -0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.25 (Adapted Stein & Brown method) Melting Pt (deg C): 12.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-005 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.907e+004 log Kow used: -0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0286e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.534E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.16 (KowWin est) Log Kaw used: -7.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9613 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8281 (weeks ) Biowin4 (Primary Survey Model) : 4.0028 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2296 Biowin6 (MITI Non-Linear Model): 0.9887 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8827 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): 0.00872 Pa (6.54E-005 mm Hg) Log Koa (Koawin est ): 7.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000344 Octanol/air (Koa) model: 8.63E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0123 Mackay model : 0.0268 Octanol/air (Koa) model: 0.00069 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.2361 E-12 cm3/molecule-sec Half-Life = 1.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.539 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.389E-001 L/mol-sec Kb Half-Life at pH 8: 57.765 days Kb Half-Life at pH 7: 1.582 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.16 (estimated) Volatilization from Water: Henry LC: 4.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.971E+006 hours (8.213E+004 days) Half-Life from Model Lake : 2.15E+007 hours (8.96E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0114 25.1 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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