3-Sulfanylpropanoic acid
C(CS)C(=O)O
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
DKIDEFUBRARXTE-UHFFFAOYSA-N
CSID:6267, http://www.chemspider.com/Chemical-Structure.6267.html (accessed 09:34, 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) = 0.52 Log Kow (Exper. database match) = 0.43 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.77 (Adapted Stein & Brown method) Melting Pt (deg C): 30.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.155 (Mean VP of Antoine & Grain methods) MP (exp database): 18 deg C BP (exp database): 111 @ 15 mm Hg deg C VP (exp database): 4.98E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.194e+005 log Kow used: 0.43 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-008 atm-m3/mole Group Method: 2.87E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.813E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (exp database) Log Kaw used: -5.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7697 Biowin2 (Non-Linear Model) : 0.8952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3292 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0802 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6764 Biowin6 (MITI Non-Linear Model): 0.8108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0748 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): 6.64 Pa (0.0498 mm Hg) Log Koa (Koawin est ): 6.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52E-007 Octanol/air (Koa) model: 6.27E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.63E-005 Mackay model : 3.61E-005 Octanol/air (Koa) model: 5.01E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.8424 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.996 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.62E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.214 Log Koc: 0.345 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: 0.43 (expkow database) Volatilization from Water: Henry LC: 2.87E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.102E+005 hours (8757 days) Half-Life from Model Lake : 2.293E+006 hours (9.554E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0918 5.99 1000 Water 34.1 208 1000 Soil 65.7 416 1000 Sediment 0.0605 1.87e+003 0 Persistence Time: 372 hr
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