1-Heptanethiol
CCCCCCCS
InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
VPIAKHNXCOTPAY-UHFFFAOYSA-N
CSID:14680, http://www.chemspider.com/Chemical-Structure.14680.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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 174.50 (Adapted Stein & Brown method) Melting Pt (deg C): -39.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12 (Mean VP of Antoine & Grain methods) MP (exp database): -43 deg C BP (exp database): 177 deg C VP (exp database): 1.31E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 59.6 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 9.26 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.548 mg/L Wat Sol (Exper. database match) = 9.26 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 : 1.43E-002 atm-m3/mole Group Method: 1.65E-002 atm-m3/mole Exper Database: 2.46E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.271E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: 0.002 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7930 Biowin2 (Non-Linear Model) : 0.9514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2052 (weeks ) Biowin4 (Primary Survey Model) : 3.9260 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6156 Biowin6 (MITI Non-Linear Model): 0.7865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5947 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): 175 Pa (1.31 mm Hg) Log Koa (Koawin est ): 3.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E-008 Octanol/air (Koa) model: 1.28E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.2E-007 Mackay model : 1.37E-006 Octanol/air (Koa) model: 1.03E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.4291 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.650 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.97E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 506.7 Log Koc: 2.705 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 = 2.167 (BCF = 146.7) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 0.0246 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.201 hours Half-Life from Model Lake : 109.5 hours (4.564 days) Removal In Wastewater Treatment: Total removal: 91.35 percent Total biodegradation: 0.06 percent Total sludge adsorption: 11.38 percent Total to Air: 79.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.7 5.3 1000 Water 33.1 360 1000 Soil 61.9 720 1000 Sediment 2.32 3.24e+003 0 Persistence Time: 186 hr
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