1-Pentanethiol
CCCCCS
InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
ZRKMQKLGEQPLNS-UHFFFAOYSA-N
CSID:7776, http://www.chemspider.com/Chemical-Structure.7776.html (accessed 06:02, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 130.62 (Adapted Stein & Brown method) Melting Pt (deg C): -63.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 11.7 (Mean VP of Antoine & Grain methods) MP (exp database): -75.7 deg C BP (exp database): 126.6 deg C VP (exp database): 1.38E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 518.5 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 156 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.39 mg/L Wat Sol (Exper. database match) = 156.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-003 atm-m3/mole Group Method: 8.29E-003 atm-m3/mole Exper Database: 1.21E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.094E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -0.306 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8064 Biowin2 (Non-Linear Model) : 0.9668 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2672 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9665 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6002 Biowin6 (MITI Non-Linear Model): 0.7781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5427 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): 1.84E+003 Pa (13.8 mm Hg) Log Koa (Koawin est ): 3.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E-009 Octanol/air (Koa) model: 2.73E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.89E-008 Mackay model : 1.3E-007 Octanol/air (Koa) model: 2.18E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.6030 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.815 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.47E-008 (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 = 1.410 (BCF = 25.72) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 0.0121 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.091 hours Half-Life from Model Lake : 97.5 hours (4.062 days) Removal In Wastewater Treatment: Total removal: 82.76 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.94 percent Total to Air: 80.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.25 5.63 1000 Water 56.1 208 1000 Soil 37.1 416 1000 Sediment 0.471 1.87e+003 0 Persistence Time: 87.9 hr
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