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Ethyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
CCOC(=O)CCc1ccc(c(c1)OC)O
InChI=1S/C12H16O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4,6,8,13H,3,5,7H2,1-2H3
XFJQZDADXNOFTQ-UHFFFAOYSA-N
CSID:110142, http://www.chemspider.com/Chemical-Structure.110142.html (accessed 06:03, Jun 16, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.28 (Adapted Stein & Brown method) Melting Pt (deg C): 100.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-005 (Modified Grain method) Subcooled liquid VP: 0.000127 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): 287 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1413.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-010 atm-m3/mole Group Method: 4.66E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.406E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -8.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1174 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7672 (weeks ) Biowin4 (Primary Survey Model) : 3.8014 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7168 Biowin6 (MITI Non-Linear Model): 0.8088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7514 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): 0.0169 Pa (0.000127 mm Hg) Log Koa (Koawin est ): 10.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000177 Octanol/air (Koa) model: 0.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00636 Mackay model : 0.014 Octanol/air (Koa) model: 0.445 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.9220 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.136 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 560.8 Log Koc: 2.749 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 = 1.154 (BCF = 14.26) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 4.66E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.881E+006 hours (7.84E+004 days) Half-Life from Model Lake : 2.053E+007 hours (8.552E+005 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 0.00845 6.27 1000 Water 19.3 360 1000 Soil 80.5 720 1000 Sediment 0.117 3.24e+003 0 Persistence Time: 740 hr
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