Try beta.chemspider
(3-Acetylphenoxy)acetic acid
CC(=O)c1cccc(c1)OCC(=O)O
InChI=1S/C10H10O4/c1-7(11)8-3-2-4-9(5-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
VDZJGFDUSYCVJA-UHFFFAOYSA-N
CSID:211430, http://www.chemspider.com/Chemical-Structure.211430.html (accessed 00:28, Jul 7, 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) = 1.01 Log Kow (Exper. database match) = 0.98 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.26 (Adapted Stein & Brown method) Melting Pt (deg C): 113.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-005 (Modified Grain method) Subcooled liquid VP: 0.00025 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): 1.693e+004 log Kow used: 0.98 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43143 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 : 3.06E-011 atm-m3/mole Group Method: 1.54E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.101E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (exp database) Log Kaw used: -8.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8665 Biowin2 (Non-Linear Model) : 0.9364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0540 (weeks ) Biowin4 (Primary Survey Model) : 4.0080 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7113 Biowin6 (MITI Non-Linear Model): 0.7577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3737 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): 0.0333 Pa (0.00025 mm Hg) Log Koa (Koawin est ): 9.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E-005 Octanol/air (Koa) model: 0.00187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00324 Mackay model : 0.00715 Octanol/air (Koa) model: 0.13 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9591 E-12 cm3/molecule-sec Half-Life = 0.766 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.195 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00519 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.98 (expkow database) Volatilization from Water: Henry LC: 3.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.666E+007 hours (1.111E+006 days) Half-Life from Model Lake : 2.909E+008 hours (1.212E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000689 18.4 1000 Water 34.7 360 1000 Soil 65.2 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 608 hr
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