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2-Ethoxy-4-hydroxybenzaldehyde
CCOc1cc(ccc1C=O)O
InChI=1S/C9H10O3/c1-2-12-9-5-8(11)4-3-7(9)6-10/h3-6,11H,2H2,1H3
GQENNFHUCSKOPN-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.04 (Adapted Stein & Brown method) Melting Pt (deg C): 81.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000335 (Modified Grain method) Subcooled liquid VP: 0.00116 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): 7045 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3498.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-010 atm-m3/mole Group Method: 3.79E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.040E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -8.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2008 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8525 (weeks ) Biowin4 (Primary Survey Model) : 3.9214 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9631 Biowin6 (MITI Non-Linear Model): 0.9566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8775 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): 0.155 Pa (0.00116 mm Hg) Log Koa (Koawin est ): 10.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-005 Octanol/air (Koa) model: 0.00344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0007 Mackay model : 0.00155 Octanol/air (Koa) model: 0.216 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.2289 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.890 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.92 Log Koc: 1.851 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.688 (BCF = 4.87) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 3.79E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.991E+005 hours (8298 days) Half-Life from Model Lake : 2.173E+006 hours (9.052E+004 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.055 1.78 1000 Water 27.5 360 1000 Soil 72.3 720 1000 Sediment 0.0802 3.24e+003 0 Persistence Time: 581 hr
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