1,4-Butanedithiol
C(CCS)CS
InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2
SMTOKHQOVJRXLK-UHFFFAOYSA-N
CSID:71479, http://www.chemspider.com/Chemical-Structure.71479.html (accessed 08:53, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 184.21 (Adapted Stein & Brown method) Melting Pt (deg C): -35.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.451 (Mean VP of Antoine & Grain methods) MP (exp database): -53.9 deg C BP (exp database): 195.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1319 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 259.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-004 atm-m3/mole Group Method: 4.06E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.500E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -2.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6893 Biowin2 (Non-Linear Model) : 0.7812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9290 (weeks ) Biowin4 (Primary Survey Model) : 3.6714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5461 Biowin6 (MITI Non-Linear Model): 0.6714 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9400 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): 54.9 Pa (0.412 mm Hg) Log Koa (Koawin est ): 4.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.46E-008 Octanol/air (Koa) model: 4.29E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.97E-006 Mackay model : 4.37E-006 Octanol/air (Koa) model: 3.43E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.7477 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.497 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.17E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 0.989 (BCF = 9.745) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 4.06E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 17.07 hours Half-Life from Model Lake : 278.9 hours (11.62 days) Removal In Wastewater Treatment: Total removal: 4.56 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.33 percent Total to Air: 2.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.431 2.99 1000 Water 29.1 360 1000 Soil 70.4 720 1000 Sediment 0.129 3.24e+003 0 Persistence Time: 389 hr
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