3-Methyl-1-butanethiol
CC(C)CCS
InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
GIJGXNFNUUFEGH-UHFFFAOYSA-N
CSID:10462, http://www.chemspider.com/Chemical-Structure.10462.html (accessed 20:49, Apr 19, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 116.69 (Adapted Stein & Brown method) Melting Pt (deg C): -75.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 15.6 (Mean VP of Antoine & Grain methods) BP (exp database): 120 deg C VP (exp database): 2.03E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 599.2 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 431.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-003 atm-m3/mole Group Method: 9.96E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.570E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -0.479 (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) : 0.6979 Biowin2 (Non-Linear Model) : 0.8218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9689 (weeks ) Biowin4 (Primary Survey Model) : 3.6974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4511 Biowin6 (MITI Non-Linear Model): 0.5782 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5631 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): 2.71E+003 Pa (20.3 mm Hg) Log Koa (Koawin est ): 3.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E-009 Octanol/air (Koa) model: 3.46E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4E-008 Mackay model : 8.87E-008 Octanol/air (Koa) model: 2.77E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.5946 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.815 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.44E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 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 = 1.354 (BCF = 22.58) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 0.00996 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.102 hours Half-Life from Model Lake : 97.62 hours (4.067 days) Removal In Wastewater Treatment: Total removal: 79.83 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.80 percent Total to Air: 78.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.58 5.63 1000 Water 59.3 360 1000 Soil 34.5 720 1000 Sediment 0.548 3.24e+003 0 Persistence Time: 105 hr
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