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2-(Ethoxycarbonyl)phenolate
O=C(OCC)c1ccccc1[O-]
InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3/p-1
GYCKQBWUSACYIF-UHFFFAOYSA-M
CSID:10528545, http://www.chemspider.com/Chemical-Structure.10528545.html (accessed 01:24, May 1, 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) = 3.09 Log Kow (Exper. database match) = 2.95 Exper. Ref: Korenman,YI & Danilov,VN (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.11 (Adapted Stein & Brown method) Melting Pt (deg C): 61.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0311 (Mean VP of Antoine & Grain methods) MP (exp database): 1 deg C BP (exp database): 232.5 deg C VP (exp database): 8.46E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 737.1 log Kow used: 2.95 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1348.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-006 atm-m3/mole Group Method: 3.01E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.226E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (exp database) Log Kaw used: -3.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9584 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0285 (weeks ) Biowin4 (Primary Survey Model) : 3.8766 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7084 Biowin6 (MITI Non-Linear Model): 0.8310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6534 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): 11.3 Pa (0.0846 mm Hg) Log Koa (Koawin est ): 6.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E-007 Octanol/air (Koa) model: 8.85E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.61E-006 Mackay model : 2.13E-005 Octanol/air (Koa) model: 7.08E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5753 E-12 cm3/molecule-sec Half-Life = 0.851 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.207 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 236.4 Log Koc: 2.374 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.572 (BCF = 37.28) log Kow used: 2.95 (expkow database) Volatilization from Water: Henry LC: 6.04E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 126.3 hours (5.261 days) Half-Life from Model Lake : 1486 hours (61.9 days) Removal In Wastewater Treatment: Total removal: 5.60 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.16 percent Total to Air: 0.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.65 20.4 1000 Water 25.1 360 1000 Soil 72.9 720 1000 Sediment 0.382 3.24e+003 0 Persistence Time: 463 hr
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