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S-Ethyl 3-thiophenecarbothioate
O=C(SCC)c1ccsc1
InChI=1S/C7H8OS2/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
GUAHQVACISEYRA-UHFFFAOYSA-N
CSID:9404113, http://www.chemspider.com/Chemical-Structure.9404113.html (accessed 01:42, Jul 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.02 (Adapted Stein & Brown method) Melting Pt (deg C): 58.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00465 (Modified Grain method) Subcooled liquid VP: 0.00945 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): 438.3 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 638.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.405E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -3.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.939 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6655 Biowin2 (Non-Linear Model) : 0.6371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8185 (weeks ) Biowin4 (Primary Survey Model) : 3.5992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2741 Biowin6 (MITI Non-Linear Model): 0.1627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4962 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): 1.26 Pa (0.00945 mm Hg) Log Koa (Koawin est ): 5.939 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E-006 Octanol/air (Koa) model: 2.13E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.6E-005 Mackay model : 0.00019 Octanol/air (Koa) model: 1.71E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6841 E-12 cm3/molecule-sec Half-Life = 0.782 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.380 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 99.63 Log Koc: 1.998 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.226 (BCF = 16.84) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 8.91E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 87.58 hours (3.649 days) Half-Life from Model Lake : 1066 hours (44.4 days) Removal In Wastewater Treatment: Total removal: 3.58 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.98 percent Total to Air: 0.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.66 18.8 1000 Water 26.9 360 1000 Soil 71.2 720 1000 Sediment 0.188 3.24e+003 0 Persistence Time: 444 hr
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