1-(Methylsulfanyl)acetone
CC(=O)CSC
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
UKFADLGENFFWHR-UHFFFAOYSA-N
CSID:4936052, http://www.chemspider.com/Chemical-Structure.4936052.html (accessed 06:31, Apr 18, 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) = -0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 138.64 (Adapted Stein & Brown method) Melting Pt (deg C): -43.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.76 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.521e+005 log Kow used: -0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1087e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.092E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.15 (KowWin est) Log Kaw used: -4.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7048 Biowin2 (Non-Linear Model) : 0.7458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9465 (weeks ) Biowin4 (Primary Survey Model) : 3.6752 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5702 Biowin6 (MITI Non-Linear Model): 0.6943 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3110 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 831 Pa (6.23 mm Hg) Log Koa (Koawin est ): 4.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E-009 Octanol/air (Koa) model: 8.04E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.3E-007 Mackay model : 2.89E-007 Octanol/air (Koa) model: 6.43E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3267 E-12 cm3/molecule-sec Half-Life = 1.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.414 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.1E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.059 Log Koc: 0.849 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 = 0.500 (BCF = 3.162) log Kow used: -0.15 (estimated) Volatilization from Water: Henry LC: 5.29E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1131 hours (47.11 days) Half-Life from Model Lake : 1.242E+004 hours (517.5 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.55 30.8 1000 Water 45.5 360 1000 Soil 51.9 720 1000 Sediment 0.0838 3.24e+003 0 Persistence Time: 376 hr
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