Try beta.chemspider
5-Sulfanylpentanoic acid
C(CCS)CC(=O)O
InChI=1S/C5H10O2S/c6-5(7)3-1-2-4-8/h8H,1-4H2,(H,6,7)
GCIZMJUHGHGRNW-UHFFFAOYSA-N
CSID:9084871, http://www.chemspider.com/Chemical-Structure.9084871.html (accessed 04:52, May 8, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.24 (Adapted Stein & Brown method) Melting Pt (deg C): 52.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0127 (Modified Grain method) Subcooled liquid VP: 0.0225 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.142e+004 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10531 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 : 4.55E-008 atm-m3/mole Group Method: 5.73E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.964E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -5.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7563 Biowin2 (Non-Linear Model) : 0.8515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2672 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0397 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6917 Biowin6 (MITI Non-Linear Model): 0.8182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1268 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): 3 Pa (0.0225 mm Hg) Log Koa (Koawin est ): 7.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E-006 Octanol/air (Koa) model: 4.17E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.61E-005 Mackay model : 8E-005 Octanol/air (Koa) model: 0.000333 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.6685 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.811 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.81E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.532 Log Koc: 0.877 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: 1.50 (estimated) Volatilization from Water: Henry LC: 5.73E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.184E+005 hours (4932 days) Half-Life from Model Lake : 1.291E+006 hours (5.381E+004 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.157 5.62 1000 Water 28.5 208 1000 Soil 71.2 416 1000 Sediment 0.0632 1.87e+003 0 Persistence Time: 380 hr
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