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6,6'-Sulfonylbis(2,2-dimethyl-1-hexanol)
CC(C)(CCCCS(=O)(=O)CCCCC(C)(C)CO)CO
InChI=1S/C16H34O4S/c1-15(2,13-17)9-5-7-11-21(19,20)12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3
OYQSJMWUGOTDED-UHFFFAOYSA-N
CSID:9697444, http://www.chemspider.com/Chemical-Structure.9697444.html (accessed 05:53, Jun 5, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.93 (Adapted Stein & Brown method) Melting Pt (deg C): 166.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-010 (Modified Grain method) Subcooled liquid VP: 7.08E-009 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): 23.65 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 408.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.432E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -7.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5436 Biowin2 (Non-Linear Model) : 0.0583 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3822 (weeks-months) Biowin4 (Primary Survey Model) : 3.3345 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7060 Biowin6 (MITI Non-Linear Model): 0.5973 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3748 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): 9.44E-007 Pa (7.08E-009 mm Hg) Log Koa (Koawin est ): 10.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18 Octanol/air (Koa) model: 0.0143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.533 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3907 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.77 Log Koc: 1.661 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 = 1.629 (BCF = 42.54) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 4.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.384E+006 hours (9.934E+004 days) Half-Life from Model Lake : 2.601E+007 hours (1.084E+006 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.146 7.25 1000 Water 15.9 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.379 8.1e+003 0 Persistence Time: 1.32e+003 hr
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