Try beta.chemspider
(4-Ethoxy-3-methoxyphenyl)acetic acid
CCOc1ccc(cc1OC)CC(=O)O
InChI=1S/C11H14O4/c1-3-15-9-5-4-8(7-11(12)13)6-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13)
XVNXRPVJRCYHEW-UHFFFAOYSA-N
CSID:60460, http://www.chemspider.com/Chemical-Structure.60460.html (accessed 08:22, May 13, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.28 (Adapted Stein & Brown method) Melting Pt (deg C): 112.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-005 (Modified Grain method) Subcooled liquid VP: 0.000237 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): 4437 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 637.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.020E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -8.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0386 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9081 (weeks ) Biowin4 (Primary Survey Model) : 4.0157 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6775 Biowin6 (MITI Non-Linear Model): 0.7192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8377 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): 0.0316 Pa (0.000237 mm Hg) Log Koa (Koawin est ): 9.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E-005 Octanol/air (Koa) model: 0.00106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00342 Mackay model : 0.00754 Octanol/air (Koa) model: 0.0785 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.0767 E-12 cm3/molecule-sec Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.285 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.98 Log Koc: 1.398 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 = 0.500 (BCF = 3.162) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 2.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.141E+006 hours (1.725E+005 days) Half-Life from Model Lake : 4.517E+007 hours (1.882E+006 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.00424 6.57 1000 Water 28.4 360 1000 Soil 71.5 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 656 hr
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