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Ethyl 3-(2-hydroxyphenyl)propanoate
CCOC(=O)CCc1ccccc1O
InChI=1S/C11H14O3/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h3-6,12H,2,7-8H2,1H3
HXMJMZSXBPHDKV-UHFFFAOYSA-N
CSID:14206313, http://www.chemspider.com/Chemical-Structure.14206313.html (accessed 00:12, Apr 24, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.26 (Adapted Stein & Brown method) Melting Pt (deg C): 81.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000186 (Modified Grain method) Subcooled liquid VP: 0.000645 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): 1108 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2602.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-009 atm-m3/mole Group Method: 5.73E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.290E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -6.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9997 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8917 (weeks ) Biowin4 (Primary Survey Model) : 3.7676 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6187 Biowin6 (MITI Non-Linear Model): 0.7479 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5576 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): 0.086 Pa (0.000645 mm Hg) Log Koa (Koawin est ): 9.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E-005 Octanol/air (Koa) model: 0.000877 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00126 Mackay model : 0.00278 Octanol/air (Koa) model: 0.0656 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9098 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.923 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 787.8 Log Koc: 2.896 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.043E-002 L/mol-sec Kb Half-Life at pH 8: 99.743 days Kb Half-Life at pH 7: 2.731 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.289 (BCF = 19.45) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 5.73E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.424E+006 hours (5.933E+004 days) Half-Life from Model Lake : 1.553E+007 hours (6.473E+005 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.0101 5.85 1000 Water 18.4 360 1000 Soil 81.4 720 1000 Sediment 0.146 3.24e+003 0 Persistence Time: 749 hr
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