Try beta.chemspider
1-(Methylsulfanyl)butane
CCCCSC
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3
WCXXISMIJBRDQK-UHFFFAOYSA-N
CSID:11834, http://www.chemspider.com/Chemical-Structure.11834.html (accessed 11:07, Apr 23, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 116.75 (Adapted Stein & Brown method) Melting Pt (deg C): -69.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 13.4 (Mean VP of Antoine & Grain methods) MP (exp database): -97.8 deg C BP (exp database): 123.5 deg C VP (exp database): 1.56E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1028 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 820.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-003 atm-m3/mole Group Method: 3.97E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.787E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -1.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8064 Biowin2 (Non-Linear Model) : 0.9668 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2672 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9665 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5512 Biowin6 (MITI Non-Linear Model): 0.6994 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4372 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5616 BioHC Half-Life (days) : 3.6442 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.08E+003 Pa (15.6 mm Hg) Log Koa (Koawin est ): 3.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E-009 Octanol/air (Koa) model: 8.02E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.21E-008 Mackay model : 1.15E-007 Octanol/air (Koa) model: 6.41E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4507 E-12 cm3/molecule-sec Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.882 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.37E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 1.142 (BCF = 13.87) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 0.00397 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.192 hours Half-Life from Model Lake : 98.6 hours (4.108 days) Removal In Wastewater Treatment: Total removal: 61.74 percent Total biodegradation: 0.05 percent Total sludge adsorption: 1.56 percent Total to Air: 60.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.3 17.8 1000 Water 46.4 208 1000 Soil 40 416 1000 Sediment 0.235 1.87e+003 0 Persistence Time: 109 hr
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