(Methylsulfanyl){[(methylsulfanyl)methyl]sulfanyl}methane
CSCSCSC
InChI=1S/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3
PQFOEUXAUYRCAY-UHFFFAOYSA-N
CSID:354411, http://www.chemspider.com/Chemical-Structure.354411.html (accessed 12:20, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.31 (Adapted Stein & Brown method) Melting Pt (deg C): -10.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.15 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 374.8 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2649.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.125E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -5.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6741 Biowin2 (Non-Linear Model) : 0.6937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8582 (weeks ) Biowin4 (Primary Survey Model) : 3.6251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3527 Biowin6 (MITI Non-Linear Model): 0.2629 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7289 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6280 BioHC Half-Life (days) : 4.2462 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 18.7 Pa (0.14 mm Hg) Log Koa (Koawin est ): 8.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E-007 Octanol/air (Koa) model: 3.21E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.8E-006 Mackay model : 1.29E-005 Octanol/air (Koa) model: 0.00256 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8707 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 9.33E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.7 Log Koc: 2.439 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 = 1.362 (BCF = 23.03) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 8.94E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8136 hours (339 days) Half-Life from Model Lake : 8.886E+004 hours (3703 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.194 2.12 1000 Water 25.5 360 1000 Soil 74.1 720 1000 Sediment 0.24 3.24e+003 0 Persistence Time: 474 hr
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