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3-(Vinylsulfanyl)thiophene
C=CSc1ccsc1
InChI=1S/C6H6S2/c1-2-8-6-3-4-7-5-6/h2-5H,1H2
QNBFWHQCUAAKRI-UHFFFAOYSA-N
CSID:492407, http://www.chemspider.com/Chemical-Structure.492407.html (accessed 22:45, May 9, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.13 (Adapted Stein & Brown method) Melting Pt (deg C): 18.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.16 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 354.1 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 205.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.456E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -2.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6798 Biowin2 (Non-Linear Model) : 0.7289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8849 (weeks ) Biowin4 (Primary Survey Model) : 3.6425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3322 Biowin6 (MITI Non-Linear Model): 0.2433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3292 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1830 BioHC Half-Life (days) : 15.2414 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 19.7 Pa (0.148 mm Hg) Log Koa (Koawin est ): 4.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E-007 Octanol/air (Koa) model: 1.48E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.49E-006 Mackay model : 1.22E-005 Octanol/air (Koa) model: 1.18E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.7402 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.463 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 8.83E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 1.432 (BCF = 27.03) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 0.000239 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.139 hours Half-Life from Model Lake : 145.1 hours (6.048 days) Removal In Wastewater Treatment: Total removal: 13.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.78 percent Total to Air: 9.94 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.519 2.87 1000 Water 22.4 360 1000 Soil 76.8 720 1000 Sediment 0.246 3.24e+003 0 Persistence Time: 370 hr
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