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Ethyl (3-formylphenyl)acetate
CCOC(=O)Cc1cccc(c1)C=O
InChI=1S/C11H12O3/c1-2-14-11(13)7-9-4-3-5-10(6-9)8-12/h3-6,8H,2,7H2,1H3
YMRYHKSGHWVGSB-UHFFFAOYSA-N
CSID:16103747, http://www.chemspider.com/Chemical-Structure.16103747.html (accessed 00:06, Jun 2, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.30 (Adapted Stein & Brown method) Melting Pt (deg C): 60.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00129 (Modified Grain method) Subcooled liquid VP: 0.00278 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): 531.5 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 879.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.139E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -5.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1695 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8621 (weeks ) Biowin4 (Primary Survey Model) : 3.9275 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9224 Biowin6 (MITI Non-Linear Model): 0.9513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5734 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): 0.371 Pa (0.00278 mm Hg) Log Koa (Koawin est ): 8.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E-006 Octanol/air (Koa) model: 2.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000292 Mackay model : 0.000647 Octanol/air (Koa) model: 0.002 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4697 E-12 cm3/molecule-sec Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00047 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.01 Log Koc: 1.708 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.063 (BCF = 11.55) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 4.68E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.735E+004 hours (722.8 days) Half-Life from Model Lake : 1.893E+005 hours (7889 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.49 12.5 1000 Water 23.7 360 1000 Soil 75.7 720 1000 Sediment 0.12 3.24e+003 0 Persistence Time: 574 hr
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