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1-Ethoxy-1-oxo-2-dodecanesulfonic acid
CCCCCCCCCCC(C(=O)OCC)S(=O)(=O)O
InChI=1S/C14H28O5S/c1-3-5-6-7-8-9-10-11-12-13(20(16,17)18)14(15)19-4-2/h13H,3-12H2,1-2H3,(H,16,17,18)
RYUUWERBZOQLTL-UHFFFAOYSA-N
CSID:4956540, http://www.chemspider.com/Chemical-Structure.4956540.html (accessed 09:29, Apr 28, 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) = 4.74 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): 0.08768 log Kow used: 4.74 (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]: 1.301E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -7.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9917 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1487 (weeks ) Biowin4 (Primary Survey Model) : 4.0779 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5826 Biowin6 (MITI Non-Linear Model): 0.5749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6251 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 ): 12.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.417 Octanol/air (Koa) model: 0.488 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.1619 E-12 cm3/molecule-sec Half-Life = 0.705 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.465 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 : 213.1 Log Koc: 2.329 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.74 (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: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.157 16.9 1000 Water 14.8 360 1000 Soil 75.5 720 1000 Sediment 9.6 3.24e+003 0 Persistence Time: 793 hr
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