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3-Thiophenethiol
c1cscc1S
InChI=1S/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H
VSGXHZUTTFLSBC-UHFFFAOYSA-N
CSID:74184, http://www.chemspider.com/Chemical-Structure.74184.html (accessed 05:14, Apr 27, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 186.37 (Adapted Stein & Brown method) Melting Pt (deg C): -0.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.708 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 750.6 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 592.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.442E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -1.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6922 Biowin2 (Non-Linear Model) : 0.7956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9424 (weeks ) Biowin4 (Primary Survey Model) : 3.6801 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3911 Biowin6 (MITI Non-Linear Model): 0.3850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5498 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): 85.9 Pa (0.644 mm Hg) Log Koa (Koawin est ): 4.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E-008 Octanol/air (Koa) model: 6.84E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.26E-006 Mackay model : 2.8E-006 Octanol/air (Koa) model: 5.47E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3214 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.03E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 145.3 Log Koc: 2.162 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 = 1.229 (BCF = 16.96) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 0.000284 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.322 hours Half-Life from Model Lake : 126.6 hours (5.276 days) Removal In Wastewater Treatment: Total removal: 14.42 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.78 percent Total to Air: 11.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 4.64 1000 Water 25.1 360 1000 Soil 73.7 720 1000 Sediment 0.178 3.24e+003 0 Persistence Time: 328 hr
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