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Acetyl cyclohexanesulfonoperoxoate
CC(=O)OOS(=O)(=O)C1CCCCC1
InChI=1S/C8H14O5S/c1-7(9)12-13-14(10,11)8-5-3-2-4-6-8/h8H,2-6H2,1H3
BSVQJWUUZCXSOL-UHFFFAOYSA-N
CSID:4576409, http://www.chemspider.com/Chemical-Structure.4576409.html (accessed 17:53, May 17, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.75 (Adapted Stein & Brown method) Melting Pt (deg C): 91.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000165 (Modified Grain method) Subcooled liquid VP: 0.000717 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): 771.1 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4654.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.258E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -3.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.732 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6417 Biowin2 (Non-Linear Model) : 0.4632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7080 (weeks-months) Biowin4 (Primary Survey Model) : 3.5271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1624 Biowin6 (MITI Non-Linear Model): 0.0564 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1959 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): 0.0956 Pa (0.000717 mm Hg) Log Koa (Koawin est ): 5.732 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E-005 Octanol/air (Koa) model: 1.32E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00113 Mackay model : 0.0025 Octanol/air (Koa) model: 1.06E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.0424 E-12 cm3/molecule-sec Half-Life = 1.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.781 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 97.99 Log Koc: 1.991 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.446E+007 L/mol-sec Kb Half-Life at pH 8: 0.048 seconds Kb Half-Life at pH 7: 0.479 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.777 (BCF = 5.979) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 3.77E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 233 hours (9.71 days) Half-Life from Model Lake : 2667 hours (111.1 days) Removal In Wastewater Treatment: Total removal: 2.39 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.26 25.6 1000 Water 32.5 900 1000 Soil 66.2 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 772 hr
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