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Ethyl (4-hydroxy-1,3-thiazol-2-yl)acetate
CCOC(=O)Cc1nc(cs1)O
InChI=1S/C7H9NO3S/c1-2-11-7(10)3-6-8-5(9)4-12-6/h4,9H,2-3H2,1H3
ZZGSZEVDFGBFJX-UHFFFAOYSA-N
CSID:623142, http://www.chemspider.com/Chemical-Structure.623142.html (accessed 06:05, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.70 (Adapted Stein & Brown method) Melting Pt (deg C): 102.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000116 (Modified Grain method) Subcooled liquid VP: 0.000666 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): 1357 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5712e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.106E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -10.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0031 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9072 (weeks ) Biowin4 (Primary Survey Model) : 3.7778 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5655 Biowin6 (MITI Non-Linear Model): 0.6225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8179 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): 0.0888 Pa (0.000666 mm Hg) Log Koa (Koawin est ): 12.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E-005 Octanol/air (Koa) model: 0.299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00122 Mackay model : 0.0027 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.7702 E-12 cm3/molecule-sec Half-Life = 0.400 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 226.9 Log Koc: 2.356 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 = 0.718 (BCF = 5.226) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 1.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.763E+008 hours (2.401E+007 days) Half-Life from Model Lake : 6.287E+009 hours (2.62E+008 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 2.75e-005 9.59 1000 Water 24.7 360 1000 Soil 75.2 720 1000 Sediment 0.0744 3.24e+003 0 Persistence Time: 691 hr
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