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Trimethyl 2,3,5-thiophenetricarboxylate
COC(=O)c1cc(sc1C(=O)OC)C(=O)OC
InChI=1S/C10H10O6S/c1-14-8(11)5-4-6(9(12)15-2)17-7(5)10(13)16-3/h4H,1-3H3
GDWGTHXZXHUTEC-UHFFFAOYSA-N
CSID:534522, http://www.chemspider.com/Chemical-Structure.534522.html (accessed 08:06, Jun 1, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.99 (Adapted Stein & Brown method) Melting Pt (deg C): 66.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000248 (Modified Grain method) Subcooled liquid VP: 0.000602 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): 1591 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37082 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.83E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.297E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -7.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1471 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0491 (weeks ) Biowin4 (Primary Survey Model) : 4.1620 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9845 Biowin6 (MITI Non-Linear Model): 0.9300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0175 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): 0.0803 Pa (0.000602 mm Hg) Log Koa (Koawin est ): 8.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E-005 Octanol/air (Koa) model: 0.00016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00135 Mackay model : 0.00298 Octanol/air (Koa) model: 0.0127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8026 E-12 cm3/molecule-sec Half-Life = 13.327 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00216 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 191.9 Log Koc: 2.283 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.199E-001 L/mol-sec Kb Half-Life at pH 8: 66.890 days Kb Half-Life at pH 7: 1.831 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.315 (BCF = 2.068) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 7.83E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.202E+006 hours (5.007E+004 days) Half-Life from Model Lake : 1.311E+007 hours (5.462E+005 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.0168 320 1000 Water 31.4 360 1000 Soil 68.5 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 633 hr
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