S-{2-[(3-Methyl-3-buten-1-yl)sulfanyl]ethyl} ethanethioate
O=C(SCCSCC/C(=C)C)C CopyCopied
InChI=1S/C9H16OS2/c1-8(2)4-5-11-6-7-12-9(3)10/h1,4-7H2,2-3H3 CopyCopied
IMBVLJIOFYQDIC-UHFFFAOYSA-N CopyCopied
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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.45 (Adapted Stein & Brown method) Melting Pt (deg C): 28.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00458 (Modified Grain method) Subcooled liquid VP: 0.00493 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): 211.5 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 260.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.823E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -4.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6503 Biowin2 (Non-Linear Model) : 0.5267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7476 (weeks-months) Biowin4 (Primary Survey Model) : 3.5529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3151 Biowin6 (MITI Non-Linear Model): 0.1737 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6339 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): 0.657 Pa (0.00493 mm Hg) Log Koa (Koawin est ): 6.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56E-006 Octanol/air (Koa) model: 1.22E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000165 Mackay model : 0.000365 Octanol/air (Koa) model: 9.75E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.1186 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.643 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000265 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 260 Log Koc: 2.415 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 = 1.368 (BCF = 23.33) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 2.41E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 348.7 hours (14.53 days) Half-Life from Model Lake : 3924 hours (163.5 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.143 2.87 1000 Water 21.5 900 1000 Soil 78.1 1.8e+003 1000 Sediment 0.253 8.1e+003 0 Persistence Time: 962 hr
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