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Dihydro-3(2H)-thiophenone
C1CSCC1=O
InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
DSXFPRKPFJRPIB-UHFFFAOYSA-N
CSID:55193, http://www.chemspider.com/Chemical-Structure.55193.html (accessed 01:07, 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) = -0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.33 (Adapted Stein & Brown method) Melting Pt (deg C): 3.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.924e+005 log Kow used: -0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6725e+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 : 2.33E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.125E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.26 (KowWin est) Log Kaw used: -5.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7057 Biowin2 (Non-Linear Model) : 0.7512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9509 (weeks ) Biowin4 (Primary Survey Model) : 3.6781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5852 Biowin6 (MITI Non-Linear Model): 0.7539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0842 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): 196 Pa (1.47 mm Hg) Log Koa (Koawin est ): 4.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E-008 Octanol/air (Koa) model: 1.42E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.53E-007 Mackay model : 1.22E-006 Octanol/air (Koa) model: 1.13E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9322 E-12 cm3/molecule-sec Half-Life = 0.447 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.363 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.89E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.214 Log Koc: 0.915 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: -0.26 (estimated) Volatilization from Water: Henry LC: 2.33E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2541 hours (105.9 days) Half-Life from Model Lake : 2.78E+004 hours (1158 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.12 10.7 1000 Water 46 360 1000 Soil 52.8 720 1000 Sediment 0.0846 3.24e+003 0 Persistence Time: 371 hr
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