1-(sec-Butylsulfanyl)pentane
CCCCCSC(C)CC
InChI=1S/C9H20S/c1-4-6-7-8-10-9(3)5-2/h9H,4-8H2,1-3H3
VKQVRBILRUNEDJ-UHFFFAOYSA-N
CSID:458115, http://www.chemspider.com/Chemical-Structure.458115.html (accessed 05:45, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.99 (Adapted Stein & Brown method) Melting Pt (deg C): -32.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.564 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 14.99 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.937E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -0.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.912 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) : 0.4328 Biowin6 (MITI Non-Linear Model): 0.5009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2437 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8885 BioHC Half-Life (days) : 7.7358 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 68.5 Pa (0.514 mm Hg) Log Koa (Koawin est ): 4.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.38E-008 Octanol/air (Koa) model: 2E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.58E-006 Mackay model : 3.5E-006 Octanol/air (Koa) model: 1.6E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.8987 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.54E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1514 Log Koc: 3.180 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 = 2.598 (BCF = 396.4) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 0.00571 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.422 hours Half-Life from Model Lake : 121.7 hours (5.07 days) Removal In Wastewater Treatment: Total removal: 78.28 percent Total biodegradation: 0.22 percent Total sludge adsorption: 32.77 percent Total to Air: 45.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.28 7.36 1000 Water 16.1 360 1000 Soil 78.9 720 1000 Sediment 3.78 3.24e+003 0 Persistence Time: 389 hr
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