- Double-bond stereo
(2E)-2-Butylidene-5,5-dimethyl-1,3-dithiolane 1-oxide
O=S1C(/SCC1(C)C)=C/CCC CopyCopied
InChI=1S/C9H16OS2/c1-4-5-6-8-11-7-9(2,3)12(8)10/h6H,4-5,7H2,1-3H3/b8-6+ CopyCopied
STOPTQVRUFOGPR-SOFGYWHQSA-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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.40 (Adapted Stein & Brown method) Melting Pt (deg C): 91.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000297 (Modified Grain method) Subcooled liquid VP: 0.00132 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): 347.4 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9363.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.299E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -6.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5748 Biowin2 (Non-Linear Model) : 0.5566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8338 (weeks ) Biowin4 (Primary Survey Model) : 3.6685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2978 Biowin6 (MITI Non-Linear Model): 0.1428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1961 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): 0.176 Pa (0.00132 mm Hg) Log Koa (Koawin est ): 8.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-005 Octanol/air (Koa) model: 0.000151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000615 Mackay model : 0.00136 Octanol/air (Koa) model: 0.0119 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.1344 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 488.2 Log Koc: 2.689 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 = 1.173 (BCF = 14.91) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.07E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.822E+004 hours (3259 days) Half-Life from Model Lake : 8.534E+005 hours (3.556E+004 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0884 1.53 1000 Water 23.8 360 1000 Soil 75.9 720 1000 Sediment 0.149 3.24e+003 0 Persistence Time: 544 hr
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