Methanedithiol
C(S)S
InChI=1S/CH4S2/c2-1-3/h2-3H,1H2
INBDPOJZYZJUDA-UHFFFAOYSA-N
CSID:122421, http://www.chemspider.com/Chemical-Structure.122421.html (accessed 03:12, 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) = 0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 118.30 (Adapted Stein & Brown method) Melting Pt (deg C): -71.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 16.9 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.174e+004 log Kow used: 0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6946.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.616E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.72 (KowWin est) Log Kaw used: -2.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7094 Biowin2 (Non-Linear Model) : 0.8665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0220 (weeks ) Biowin4 (Primary Survey Model) : 3.7321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5231 Biowin6 (MITI Non-Linear Model): 0.6550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8621 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): 2.11E+003 Pa (15.8 mm Hg) Log Koa (Koawin est ): 3.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-009 Octanol/air (Koa) model: 3.4E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-008 Mackay model : 1.14E-007 Octanol/air (Koa) model: 2.72E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.8246 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.054 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.27E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.74 Log Koc: 1.376 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: 0.72 (estimated) Volatilization from Water: Henry LC: 9.27E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.568 hours Half-Life from Model Lake : 146.7 hours (6.114 days) Removal In Wastewater Treatment: Total removal: 6.37 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.70 percent Total to Air: 4.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.701 2.11 1000 Water 49.5 360 1000 Soil 49.7 720 1000 Sediment 0.0951 3.24e+003 0 Persistence Time: 233 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 118.30 (Adapted Stein & Brown method) Melting Pt (deg C): -71.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 16.9 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.174e+004 log Kow used: 0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6946.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.616E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.72 (KowWin est) Log Kaw used: -2.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7094 Biowin2 (Non-Linear Model) : 0.8665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0220 (weeks ) Biowin4 (Primary Survey Model) : 3.7321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5231 Biowin6 (MITI Non-Linear Model): 0.6550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8621 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): 2.11E+003 Pa (15.8 mm Hg) Log Koa (Koawin est ): 3.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-009 Octanol/air (Koa) model: 3.4E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-008 Mackay model : 1.14E-007 Octanol/air (Koa) model: 2.72E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.8246 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.054 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.27E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.74 Log Koc: 1.376 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: 0.72 (estimated) Volatilization from Water: Henry LC: 9.27E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.568 hours Half-Life from Model Lake : 146.7 hours (6.114 days) Removal In Wastewater Treatment: Total removal: 6.37 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.70 percent Total to Air: 4.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.701 2.11 1000 Water 49.5 360 1000 Soil 49.7 720 1000 Sediment 0.0951 3.24e+003 0 Persistence Time: 233 hr
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