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2-[(2-Aminoethyl)sulfanyl]ethanethiol
NCCSCCS
InChI=1S/C4H11NS2/c5-1-3-7-4-2-6/h6H,1-5H2
QXBDHKSUFXEROK-UHFFFAOYSA-N
CSID:13805724, http://www.chemspider.com/Chemical-Structure.13805724.html (accessed 15:09, Jun 16, 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) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.60 (Adapted Stein & Brown method) Melting Pt (deg C): 16.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.103 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.197e+005 log Kow used: 0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52220 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-009 atm-m3/mole Group Method: 2.94E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.432E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -6.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8360 Biowin2 (Non-Linear Model) : 0.8975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9203 (weeks ) Biowin4 (Primary Survey Model) : 3.6930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5347 Biowin6 (MITI Non-Linear Model): 0.4991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1173 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): 12.9 Pa (0.0968 mm Hg) Log Koa (Koawin est ): 7.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E-007 Octanol/air (Koa) model: 2.78E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.4E-006 Mackay model : 1.86E-005 Octanol/air (Koa) model: 0.000222 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.7664 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.384 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.35E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 206.4 Log Koc: 2.315 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: 0.37 (estimated) Volatilization from Water: Henry LC: 2.94E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.333E+006 hours (9.721E+004 days) Half-Life from Model Lake : 2.545E+007 hours (1.061E+006 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00671 2.77 1000 Water 37.9 360 1000 Soil 62 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 580 hr
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