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S-[2-(Methylsulfanyl)ethyl] ethanethioate
CC(=O)SCCSC
InChI=1S/C5H10OS2/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3
YZBWNCJZCOVBOP-UHFFFAOYSA-N
CSID:416366, http://www.chemspider.com/Chemical-Structure.416366.html (accessed 16:31, Apr 28, 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) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.97 (Adapted Stein & Brown method) Melting Pt (deg C): 2.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.138 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.566e+004 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15820 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.84E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.742E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -4.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6760 Biowin2 (Non-Linear Model) : 0.7058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8671 (weeks ) Biowin4 (Primary Survey Model) : 3.6310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3648 Biowin6 (MITI Non-Linear Model): 0.2861 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7289 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): 17.1 Pa (0.128 mm Hg) Log Koa (Koawin est ): 5.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-007 Octanol/air (Koa) model: 4.29E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-006 Mackay model : 1.41E-005 Octanol/air (Koa) model: 3.43E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5338 E-12 cm3/molecule-sec Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.02E-005 (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 = 0.500 (BCF = 3.162) log Kow used: 0.80 (estimated) Volatilization from Water: Henry LC: 8.84E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 813.1 hours (33.88 days) Half-Life from Model Lake : 8973 hours (373.9 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.64 14.6 1000 Water 44.4 360 1000 Soil 53.8 720 1000 Sediment 0.0862 3.24e+003 0 Persistence Time: 362 hr
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