1-Nonanethiol
CCCCCCCCCS
InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
ZVEZMVFBMOOHAT-UHFFFAOYSA-N
CSID:14349, http://www.chemspider.com/Chemical-Structure.14349.html (accessed 16:48, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.77 (Adapted Stein & Brown method) Melting Pt (deg C): -16.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods) MP (exp database): -20.1 deg C BP (exp database): 220 deg C VP (exp database): 1.32E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.543 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-002 atm-m3/mole Group Method: 3.30E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.223E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: 0.013 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7797 Biowin2 (Non-Linear Model) : 0.9293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1432 (weeks ) Biowin4 (Primary Survey Model) : 3.8855 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6309 Biowin6 (MITI Non-Linear Model): 0.7946 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6467 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): 17.6 Pa (0.132 mm Hg) Log Koa (Koawin est ): 4.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-007 Octanol/air (Koa) model: 1.19E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-006 Mackay model : 1.36E-005 Octanol/air (Koa) model: 9.55E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2552 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.504 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1724 Log Koc: 3.236 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 = 1.923 (BCF = 83.72) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 0.033 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.315 hours Half-Life from Model Lake : 120.5 hours (5.021 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.23 percent Total biodegradation: 0.19 percent Total sludge adsorption: 43.44 percent Total to Air: 51.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 5.01 1000 Water 16.5 360 1000 Soil 72.8 720 1000 Sediment 9.79 3.24e+003 0 Persistence Time: 371 hr
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