Ethyl (2-thienylsulfanyl)acetate
O=C(CSc1cccs1)OCC CopyCopied
InChI=1S/C8H10O2S2/c1-2-10-7(9)6-12-8-4-3-5-11-8/h3-5H,2,6H2,1H3 CopyCopied
YNUNTAWVARFSQZ-UHFFFAOYSA-N CopyCopied
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acetic acid, 2-(2-thienylthio)-, ethyl ester
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.64 (Adapted Stein & Brown method) Melting Pt (deg C): 73.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00112 (Modified Grain method) Subcooled liquid VP: 0.0032 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): 347.3 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 308.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.584E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -4.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8254 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8924 (weeks ) Biowin4 (Primary Survey Model) : 3.7848 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5780 Biowin6 (MITI Non-Linear Model): 0.5917 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6941 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): 0.427 Pa (0.0032 mm Hg) Log Koa (Koawin est ): 7.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-006 Octanol/air (Koa) model: 6.27E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000254 Mackay model : 0.000562 Octanol/air (Koa) model: 0.000501 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.3603 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.964 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000408 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 258.4 Log Koc: 2.412 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.183 (BCF = 15.25) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 2.7E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3086 hours (128.6 days) Half-Life from Model Lake : 3.378E+004 hours (1408 days) Removal In Wastewater Treatment: Total removal: 2.98 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.377 3.93 1000 Water 27.2 360 1000 Soil 72.3 720 1000 Sediment 0.175 3.24e+003 0 Persistence Time: 456 hr
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