Try beta.chemspider
Propane(dithioic) acid
CCC(=S)S
InChI=1S/C3H6S2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
MVCPDOUDYOUTKS-UHFFFAOYSA-N
CSID:8351614, http://www.chemspider.com/Chemical-Structure.8351614.html (accessed 16:16, Apr 23, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 161.39 (Adapted Stein & Brown method) Melting Pt (deg C): -26.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.127e+004 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.914E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -0.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6970 Biowin2 (Non-Linear Model) : 0.8177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9645 (weeks ) Biowin4 (Primary Survey Model) : 3.6945 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4460 Biowin6 (MITI Non-Linear Model): 0.4772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7825 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): 285 Pa (2.14 mm Hg) Log Koa (Koawin est ): 2.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E-008 Octanol/air (Koa) model: 3.01E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.8E-007 Mackay model : 8.41E-007 Octanol/air (Koa) model: 2.41E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.8161 E-12 cm3/molecule-sec Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.796 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.1E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.375 Log Koc: 0.730 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 = 0.199 (BCF = 1.581) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 0.00295 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.256 hours Half-Life from Model Lake : 100.1 hours (4.171 days) Removal In Wastewater Treatment: Total removal: 54.64 percent Total biodegradation: 0.05 percent Total sludge adsorption: 0.99 percent Total to Air: 53.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.24 7.59 1000 Water 76.2 360 1000 Soil 14.4 720 1000 Sediment 0.159 3.24e+003 0 Persistence Time: 85.3 hr
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