1-(Methylsulfanyl)propane
CCCSC
InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3
ZOASGOXWEHUTKZ-UHFFFAOYSA-N
CSID:18607, http://www.chemspider.com/Chemical-Structure.18607.html (accessed 20:30, Apr 16, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 92.92 (Adapted Stein & Brown method) Melting Pt (deg C): -81.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 45.2 (Mean VP of Antoine & Grain methods) MP (exp database): -113 deg C BP (exp database): 95.6 deg C VP (exp database): 5.08E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2957 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2446.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-003 atm-m3/mole Group Method: 2.81E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.814E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -1.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7046 Biowin2 (Non-Linear Model) : 0.8492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9999 (weeks ) Biowin4 (Primary Survey Model) : 3.7176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5435 Biowin6 (MITI Non-Linear Model): 0.6942 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7289 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4952 BioHC Half-Life (days) : 3.1275 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.77E+003 Pa (50.8 mm Hg) Log Koa (Koawin est ): 3.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.43E-010 Octanol/air (Koa) model: 3.46E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.6E-008 Mackay model : 3.54E-008 Octanol/air (Koa) model: 2.77E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0377 E-12 cm3/molecule-sec Half-Life = 0.820 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.845 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.57E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.77 Log Koc: 1.907 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 = 0.764 (BCF = 5.808) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 0.00281 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.167 hours Half-Life from Model Lake : 92.36 hours (3.848 days) Removal In Wastewater Treatment: Total removal: 53.57 percent Total biodegradation: 0.05 percent Total sludge adsorption: 1.21 percent Total to Air: 52.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 15.5 19.7 1000 Water 58.5 360 1000 Soil 25.8 720 1000 Sediment 0.186 3.24e+003 0 Persistence Time: 111 hr
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