5-Hexyl-1,3-oxathiolane-2-thione
S=C1OC(CCCCCC)CS1 CopyCopied
InChI=1S/C9H16OS2/c1-2-3-4-5-6-8-7-12-9(11)10-8/h8H,2-7H2,1H3 CopyCopied
UDYVVASQSGTSCZ-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.10 (Adapted Stein & Brown method) Melting Pt (deg C): 97.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-005 (Modified Grain method) Subcooled liquid VP: 0.000389 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): 260.4 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.013E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -3.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7587 Biowin2 (Non-Linear Model) : 0.8755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0459 (weeks ) Biowin4 (Primary Survey Model) : 3.8220 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3839 Biowin6 (MITI Non-Linear Model): 0.2498 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4882 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): 0.0519 Pa (0.000389 mm Hg) Log Koa (Koawin est ): 5.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78E-005 Octanol/air (Koa) model: 1.61E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00208 Mackay model : 0.00461 Octanol/air (Koa) model: 1.29E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.8615 E-12 cm3/molecule-sec Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.73 Log Koc: 1.357 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 = 1.286 (BCF = 19.34) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 1.42E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 60.4 hours (2.517 days) Half-Life from Model Lake : 778.8 hours (32.45 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.22 percent Total to Air: 0.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 9.93 1000 Water 26.4 360 1000 Soil 72.4 720 1000 Sediment 0.209 3.24e+003 0 Persistence Time: 440 hr
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