3-Methyl-2-butene-1-thiol
CC(=CCS)C
InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
GYDPOKGOQFTYGW-UHFFFAOYSA-N
CSID:129292, http://www.chemspider.com/Chemical-Structure.129292.html (accessed 05:19, Apr 20, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 131.42 (Adapted Stein & Brown method) Melting Pt (deg C): -73.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 718.8 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 917.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.757E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -0.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6989 Biowin2 (Non-Linear Model) : 0.8260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9733 (weeks ) Biowin4 (Primary Survey Model) : 3.7003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4645 Biowin6 (MITI Non-Linear Model): 0.5181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6294 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): 1.16E+003 Pa (8.68 mm Hg) Log Koa (Koawin est ): 3.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E-009 Octanol/air (Koa) model: 2.71E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.36E-008 Mackay model : 2.07E-007 Octanol/air (Koa) model: 2.17E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.9572 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.011 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.51E-007 (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 = 1.288 (BCF = 19.41) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 0.00843 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102 hours Half-Life from Model Lake : 96.79 hours (4.033 days) Removal In Wastewater Treatment: Total removal: 77.04 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.63 percent Total to Air: 75.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.549 0.486 1000 Water 63.2 360 1000 Soil 35.8 720 1000 Sediment 0.501 3.24e+003 0 Persistence Time: 99.2 hr
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