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1-(Hexylsulfanyl)hexane
CCCCCCSCCCCCC
InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
LHNRHYOMDUJLLM-UHFFFAOYSA-N
CSID:72716, http://www.chemspider.com/Chemical-Structure.72716.html (accessed 01:57, May 22, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.32 (Adapted Stein & Brown method) Melting Pt (deg C): 11.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0782 (Mean VP of Antoine & Grain methods) BP (exp database): 230 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4465 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27761 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-002 atm-m3/mole Group Method: 3.30E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.664E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -0.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8680 Biowin2 (Non-Linear Model) : 0.9786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3486 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0939 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6050 Biowin6 (MITI Non-Linear Model): 0.7343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3014 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0264 BioHC Half-Life (days) : 10.6270 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.83 Pa (0.0737 mm Hg) Log Koa (Koawin est ): 6.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05E-007 Octanol/air (Koa) model: 3.03E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.1E-005 Mackay model : 2.44E-005 Octanol/air (Koa) model: 2.42E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7321 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.77E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.082E+004 Log Koc: 4.034 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 = 2.789 (BCF = 615.4) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 0.033 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.477 hours Half-Life from Model Lake : 135.4 hours (5.642 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.27 percent Total biodegradation: 0.49 percent Total sludge adsorption: 75.47 percent Total to Air: 19.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.1 8.35 1000 Water 11.1 208 1000 Soil 48.9 416 1000 Sediment 38.9 1.87e+003 0 Persistence Time: 405 hr
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