Try beta.chemspider
2-Propanethiol
CC(C)S
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
KJRCEJOSASVSRA-UHFFFAOYSA-N
CSID:6124, http://www.chemspider.com/Chemical-Structure.6124.html (accessed 16:54, Apr 25, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 68.10 (Adapted Stein & Brown method) Melting Pt (deg C): -101.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 265 (Mean VP of Antoine & Grain methods) MP (exp database): -130.5 deg C BP (exp database): 52.5 deg C VP (exp database): 2.77E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4835 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3738.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.492E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -0.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7113 Biowin2 (Non-Linear Model) : 0.8729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0309 (weeks ) Biowin4 (Primary Survey Model) : 3.7379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4357 Biowin6 (MITI Non-Linear Model): 0.5662 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5111 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): 3.69E+004 Pa (277 mm Hg) Log Koa (Koawin est ): 2.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12E-011 Octanol/air (Koa) model: 6.24E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.93E-009 Mackay model : 6.5E-009 Octanol/air (Koa) model: 4.99E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.9666 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.72E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.04 Log Koc: 1.545 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 = 0.597 (BCF = 3.957) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 0.00461 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.001 hours Half-Life from Model Lake : 84.1 hours (3.504 days) Removal In Wastewater Treatment: Total removal: 64.91 percent Total biodegradation: 0.05 percent Total sludge adsorption: 0.93 percent Total to Air: 63.94 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.73 6.11 1000 Water 75.9 360 1000 Soil 16.2 720 1000 Sediment 0.201 3.24e+003 0 Persistence Time: 83.9 hr
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