Try beta.chemspider
3-(2-Methoxy-2-oxoethoxy)benzoic acid
COC(=O)COc1cccc(c1)C(=O)O
InChI=1S/C10H10O5/c1-14-9(11)6-15-8-4-2-3-7(5-8)10(12)13/h2-5H,6H2,1H3,(H,12,13)
HWVYHIGFOQWPMJ-UHFFFAOYSA-N
CSID:14276471, http://www.chemspider.com/Chemical-Structure.14276471.html (accessed 05:21, Apr 25, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.87 (Adapted Stein & Brown method) Melting Pt (deg C): 112.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-005 (Modified Grain method) Subcooled liquid VP: 0.000206 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): 2046 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1320.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-010 atm-m3/mole Group Method: 2.56E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.785E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -8.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1304 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9046 (weeks ) Biowin4 (Primary Survey Model) : 3.8583 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0855 Biowin6 (MITI Non-Linear Model): 0.9734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0162 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): 0.0275 Pa (0.000206 mm Hg) Log Koa (Koawin est ): 9.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000109 Octanol/air (Koa) model: 0.00176 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00393 Mackay model : 0.00866 Octanol/air (Koa) model: 0.123 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3703 E-12 cm3/molecule-sec Half-Life = 1.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.334 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0063 (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 : 4.452E+000 L/mol-sec Kb Half-Life at pH 8: 1.802 days Kb Half-Life at pH 7: 18.017 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 1.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.86E+006 hours (3.275E+005 days) Half-Life from Model Lake : 8.574E+007 hours (3.573E+006 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.00227 30.7 1000 Water 29.1 360 1000 Soil 70.8 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 652 hr
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