4-Butoxy-4-oxobutanoic acid
CCCCOC(=O)CCC(=O)O
InChI=1S/C8H14O4/c1-2-3-6-12-8(11)5-4-7(9)10/h2-6H2,1H3,(H,9,10)
OGYSYXDNLPNNPW-UHFFFAOYSA-N
CSID:71164, http://www.chemspider.com/Chemical-Structure.71164.html (accessed 01:44, Apr 18, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.79 (Adapted Stein & Brown method) Melting Pt (deg C): 70.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00484 (Modified Grain method) MP (exp database): 8.6 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6375 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-009 atm-m3/mole Group Method: 4.35E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.740E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -6.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0199 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6174 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4800 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9663 Biowin6 (MITI Non-Linear Model): 0.9625 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9274 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): 0.645 Pa (0.00484 mm Hg) Log Koa (Koawin est ): 8.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65E-006 Octanol/air (Koa) model: 5.77E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000168 Mackay model : 0.000372 Octanol/air (Koa) model: 0.00459 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3050 E-12 cm3/molecule-sec Half-Life = 1.696 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.357 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.490E-002 L/mol-sec Kb Half-Life at pH 8: 107.098 days Kb Half-Life at pH 7: 2.932 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 4.35E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.776E+006 hours (7.402E+004 days) Half-Life from Model Lake : 1.938E+007 hours (8.075E+005 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.014 40.7 1000 Water 26.3 208 1000 Soil 73.7 416 1000 Sediment 0.061 1.87e+003 0 Persistence Time: 422 hr
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