2,6-Dimethyl-4H-pyran-4-thione
Cc1cc(=S)cc(o1)C
InChI=1S/C7H8OS/c1-5-3-7(9)4-6(2)8-5/h3-4H,1-2H3
RZGQBLWMLLDDKL-UHFFFAOYSA-N
CSID:87076, http://www.chemspider.com/Chemical-Structure.87076.html (accessed 21:34, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.39 (Adapted Stein & Brown method) Melting Pt (deg C): 42.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00752 (Modified Grain method) Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1377 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.007E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: 0.301 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3334 Biowin2 (Non-Linear Model) : 0.0823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8807 (weeks ) Biowin4 (Primary Survey Model) : 3.6357 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3097 Biowin6 (MITI Non-Linear Model): 0.1776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2726 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): 1.44 Pa (0.0108 mm Hg) Log Koa (Koawin est ): 1.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-006 Octanol/air (Koa) model: 1.51E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.52E-005 Mackay model : 0.000167 Octanol/air (Koa) model: 1.21E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.0720 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.737 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.037 Log Koc: 0.482 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 = 0.908 (BCF = 8.086) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 0.0489 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222 hours Half-Life from Model Lake : 112.6 hours (4.692 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.00 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.62 percent Total to Air: 94.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.28 1.31 1000 Water 92.6 360 1000 Soil 4.75 720 1000 Sediment 0.362 3.24e+003 0 Persistence Time: 66.6 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.39 (Adapted Stein & Brown method) Melting Pt (deg C): 42.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00752 (Modified Grain method) Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1377 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.007E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: 0.301 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3334 Biowin2 (Non-Linear Model) : 0.0823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8807 (weeks ) Biowin4 (Primary Survey Model) : 3.6357 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3097 Biowin6 (MITI Non-Linear Model): 0.1776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2726 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): 1.44 Pa (0.0108 mm Hg) Log Koa (Koawin est ): 1.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-006 Octanol/air (Koa) model: 1.51E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.52E-005 Mackay model : 0.000167 Octanol/air (Koa) model: 1.21E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.0720 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.737 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.037 Log Koc: 0.482 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 = 0.908 (BCF = 8.086) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 0.0489 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222 hours Half-Life from Model Lake : 112.6 hours (4.692 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.00 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.62 percent Total to Air: 94.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.28 1.31 1000 Water 92.6 360 1000 Soil 4.75 720 1000 Sediment 0.362 3.24e+003 0 Persistence Time: 66.6 hr
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