S-3-Buten-1-yl ethanethioate
O=C(SCC\C=C)C CopyCopied
InChI=1S/C6H10OS/c1-3-4-5-8-6(2)7/h3H,1,4-5H2,2H3 CopyCopied
ZKFBKOWREUCLCT-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
6633-85-8 [RN]
NSC51701 [DBID]
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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.33 (Adapted Stein & Brown method) Melting Pt (deg C): -20.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.95 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4266 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5176.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.815E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -2.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6856 Biowin2 (Non-Linear Model) : 0.7613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9114 (weeks ) Biowin4 (Primary Survey Model) : 3.6599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4426 Biowin6 (MITI Non-Linear Model): 0.4331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5879 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): 115 Pa (0.863 mm Hg) Log Koa (Koawin est ): 3.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E-008 Octanol/air (Koa) model: 2E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.42E-007 Mackay model : 2.09E-006 Octanol/air (Koa) model: 1.6E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.2610 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.859 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1.51E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.8 Log Koc: 1.428 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 = 0.502 (BCF = 3.174) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 0.000109 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.294 hours Half-Life from Model Lake : 175.2 hours (7.302 days) Removal In Wastewater Treatment: Total removal: 7.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 5.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.52 5.77 1000 Water 39.5 360 1000 Soil 58.9 720 1000 Sediment 0.097 3.24e+003 0 Persistence Time: 271 hr
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