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Ethyl (2,4-dimethyl-1,3-thiazol-5-yl)acetate
CCOC(=O)Cc1c(nc(s1)C)C
InChI=1S/C9H13NO2S/c1-4-12-9(11)5-8-6(2)10-7(3)13-8/h4-5H2,1-3H3
UVGPOIGYHQDCAC-UHFFFAOYSA-N
CSID:714809, http://www.chemspider.com/Chemical-Structure.714809.html (accessed 01:24, Jun 2, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.49 (Adapted Stein & Brown method) Melting Pt (deg C): 80.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00132 (Modified Grain method) Subcooled liquid VP: 0.00443 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): 233.1 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 523.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.485E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -6.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9909 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6745 (weeks-months) Biowin4 (Primary Survey Model) : 3.5836 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5401 Biowin6 (MITI Non-Linear Model): 0.5394 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0890 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): 0.591 Pa (0.00443 mm Hg) Log Koa (Koawin est ): 8.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.08E-006 Octanol/air (Koa) model: 0.000172 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000183 Mackay model : 0.000406 Octanol/air (Koa) model: 0.0136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.6232 E-12 cm3/molecule-sec Half-Life = 2.952 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.425 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000295 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 375.1 Log Koc: 2.574 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.353 (BCF = 22.56) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 1.63E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.071E+004 hours (2113 days) Half-Life from Model Lake : 5.533E+005 hours (2.305E+004 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.12 70.8 1000 Water 15.1 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.171 8.1e+003 0 Persistence Time: 1.62e+003 hr
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