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2-(Octylsulfanyl)pyridine
CCCCCCCCSc1ccccn1
InChI=1S/C13H21NS/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14-13/h7-8,10-11H,2-6,9,12H2,1H3
REOQCSLPRBUHOY-UHFFFAOYSA-N
CSID:365281, http://www.chemspider.com/Chemical-Structure.365281.html (accessed 16:22, Apr 29, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.54 (Adapted Stein & Brown method) Melting Pt (deg C): 83.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000238 (Modified Grain method) Subcooled liquid VP: 0.000852 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.9873 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.085E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -2.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5951 Biowin2 (Non-Linear Model) : 0.5106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7897 (weeks ) Biowin4 (Primary Survey Model) : 3.7758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3933 Biowin6 (MITI Non-Linear Model): 0.2939 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8801 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.114 Pa (0.000852 mm Hg) Log Koa (Koawin est ): 7.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E-005 Octanol/air (Koa) model: 2.06E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000953 Mackay model : 0.00211 Octanol/air (Koa) model: 0.00165 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.7275 E-12 cm3/molecule-sec Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.506 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7499 Log Koc: 3.875 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 = 2.379 (BCF = 239.5) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 5.81E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.59 hours Half-Life from Model Lake : 306.3 hours (12.76 days) Removal In Wastewater Treatment: Total removal: 85.27 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.25 percent Total to Air: 0.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.927 13 1000 Water 13.9 360 1000 Soil 55.3 720 1000 Sediment 29.8 3.24e+003 0 Persistence Time: 626 hr
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