2-Methyl-1-propanethiol
CC(C)CS
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
BDFAOUQQXJIZDG-UHFFFAOYSA-N
CSID:10118, http://www.chemspider.com/Chemical-Structure.10118.html (accessed 07:13, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 92.84 (Adapted Stein & Brown method) Melting Pt (deg C): -88.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 61.1 (Mean VP of Antoine & Grain methods) MP (exp database): <-70 deg C BP (exp database): 88.5 deg C VP (exp database): 6.98E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1723 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1285.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-003 atm-m3/mole Group Method: 7.05E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.208E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -0.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.782 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) : 0.4434 Biowin6 (MITI Non-Linear Model): 0.5722 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5371 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): 9.31E+003 Pa (69.8 mm Hg) Log Koa (Koawin est ): 2.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22E-010 Octanol/air (Koa) model: 1.49E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.16E-008 Mackay model : 2.58E-008 Octanol/air (Koa) model: 1.19E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.1816 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.905 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.87E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 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 = 0.976 (BCF = 9.452) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.048 hours Half-Life from Model Lake : 91.06 hours (3.794 days) Removal In Wastewater Treatment: Total removal: 73.70 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.07 percent Total to Air: 72.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.79 5.7 1000 Water 70.5 360 1000 Soil 22.4 720 1000 Sediment 0.308 3.24e+003 0 Persistence Time: 89.2 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight