1-Octanethiol
CCCCCCCCS
InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
KZCOBXFFBQJQHH-UHFFFAOYSA-N
CSID:7852, http://www.chemspider.com/Chemical-Structure.7852.html (accessed 21:22, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.09 (Adapted Stein & Brown method) Melting Pt (deg C): -28.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.377 (Mean VP of Antoine & Grain methods) MP (exp database): -49.2 deg C BP (exp database): 199.1 deg C VP (exp database): 4.25E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 19.84 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.848 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-002 atm-m3/mole Group Method: 2.34E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.658E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -0.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7863 Biowin2 (Non-Linear Model) : 0.9413 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1742 (weeks ) Biowin4 (Primary Survey Model) : 3.9057 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6232 Biowin6 (MITI Non-Linear Model): 0.7906 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6207 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): 56.7 Pa (0.425 mm Hg) Log Koa (Koawin est ): 4.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29E-008 Octanol/air (Koa) model: 5.13E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.91E-006 Mackay model : 4.24E-006 Octanol/air (Koa) model: 4.1E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.8421 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.575 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.07E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 934.6 Log Koc: 2.971 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 = 1.545 (BCF = 35.05) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 0.0234 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.264 hours Half-Life from Model Lake : 115.2 hours (4.8 days) Removal In Wastewater Treatment: Total removal: 92.17 percent Total biodegradation: 0.12 percent Total sludge adsorption: 25.70 percent Total to Air: 66.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.45 5.15 1000 Water 21.1 360 1000 Soil 73.2 720 1000 Sediment 4.25 3.24e+003 0 Persistence Time: 292 hr
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