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Methyl 2-(2-chloro-6-ethoxy-4-formylphenoxy)propanoate
CCOc1cc(cc(c1OC(C)C(=O)OC)Cl)C=O
InChI=1S/C13H15ClO5/c1-4-18-11-6-9(7-15)5-10(14)12(11)19-8(2)13(16)17-3/h5-8H,4H2,1-3H3
PNWBGDIJGMFKNL-UHFFFAOYSA-N
CSID:12545369, http://www.chemspider.com/Chemical-Structure.12545369.html (accessed 05:35, Jul 8, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.11 (Adapted Stein & Brown method) Melting Pt (deg C): 120.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.94E-006 (Modified Grain method) Subcooled liquid VP: 8.02E-005 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): 118.8 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.358 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.839E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -7.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1513 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4053 (weeks-months) Biowin4 (Primary Survey Model) : 3.8486 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0273 Biowin6 (MITI Non-Linear Model): 0.9236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5148 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0107 Pa (8.02E-005 mm Hg) Log Koa (Koawin est ): 9.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000281 Octanol/air (Koa) model: 0.00164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.01 Mackay model : 0.022 Octanol/air (Koa) model: 0.116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7419 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.51 Log Koc: 1.628 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.266E-001 L/mol-sec Kb Half-Life at pH 8: 63.341 days Kb Half-Life at pH 7: 1.734 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.186 (BCF = 15.34) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 1.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.625E+005 hours (4.01E+004 days) Half-Life from Model Lake : 1.05E+007 hours (4.375E+005 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.0085 7.61 1000 Water 16.7 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.125 8.1e+003 0 Persistence Time: 1.6e+003 hr
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