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3-Sulfanyl-1-nonanol
CCCCCCC(CCO)S
InChI=1S/C9H20OS/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3
AGWMDKCBKRLFRA-UHFFFAOYSA-N
CSID:4936234, http://www.chemspider.com/Chemical-Structure.4936234.html (accessed 23:02, Jul 6, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.73 (Adapted Stein & Brown method) Melting Pt (deg C): 22.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00084 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 113.3 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.720E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -4.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9308 Biowin2 (Non-Linear Model) : 0.9697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2678 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9919 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6444 Biowin6 (MITI Non-Linear Model): 0.7967 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5876 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): 0.115 Pa (0.000866 mm Hg) Log Koa (Koawin est ): 7.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E-005 Octanol/air (Koa) model: 9.64E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000938 Mackay model : 0.00207 Octanol/air (Koa) model: 0.00077 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.9354 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.45 Log Koc: 1.927 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 = 1.738 (BCF = 54.75) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 9.22E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 844.6 hours (35.19 days) Half-Life from Model Lake : 9325 hours (388.5 days) Removal In Wastewater Treatment: Total removal: 7.47 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.28 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.605 3.78 1000 Water 27.7 208 1000 Soil 71.3 416 1000 Sediment 0.463 1.87e+003 0 Persistence Time: 281 hr
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