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10-(Isobutyryloxy)-1-decanesulfonic acid
O=S(=O)(O)CCCCCCCCCCOC(=O)C(C)C
InChI=1S/C14H28O5S/c1-13(2)14(15)19-11-9-7-5-3-4-6-8-10-12-20(16,17)18/h13H,3-12H2,1-2H3,(H,16,17,18)
FSQSZWDPKLQRAI-UHFFFAOYSA-N
CSID:9430324, http://www.chemspider.com/Chemical-Structure.9430324.html (accessed 17:36, May 21, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.16 (Adapted Stein & Brown method) Melting Pt (deg C): 151.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-009 (Modified Grain method) Subcooled liquid VP: 5.4E-008 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): 82.3 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4191.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.386E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -7.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8833 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8504 (weeks ) Biowin4 (Primary Survey Model) : 3.8088 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5826 Biowin6 (MITI Non-Linear Model): 0.5749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9428 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.2E-006 Pa (5.4E-008 mm Hg) Log Koa (Koawin est ): 10.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.417 Octanol/air (Koa) model: 0.00274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.18 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3673 E-12 cm3/molecule-sec Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.352 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.9 Log Koc: 2.274 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.652E-002 L/mol-sec Kb Half-Life at pH 8: 1.329 years Kb Half-Life at pH 7: 13.292 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 6.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.519E+006 hours (6.328E+004 days) Half-Life from Model Lake : 1.657E+007 hours (6.904E+005 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 0.179 16.7 1000 Water 19.8 360 1000 Soil 79.9 720 1000 Sediment 0.136 3.24e+003 0 Persistence Time: 694 hr
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