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2-(4-Hydroxy-3-methoxyphenyl)propanoic acid
Oc1ccc(cc1OC)C(C)C(O)=O
InChI=1S/C10H12O4/c1-6(10(12)13)7-3-4-8(11)9(5-7)14-2/h3-6,11H,1-2H3,(H,12,13)
CJBZBOQPGGQIOM-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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.57 (Adapted Stein & Brown method) Melting Pt (deg C): 127.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-006 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 1.093e+004 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60250 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.162E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -10.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0292 Biowin2 (Non-Linear Model) : 0.9900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0536 (weeks ) Biowin4 (Primary Survey Model) : 3.9985 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5848 Biowin6 (MITI Non-Linear Model): 0.6151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7548 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): 0.00687 Pa (5.15E-005 mm Hg) Log Koa (Koawin est ): 12.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000437 Octanol/air (Koa) model: 0.258 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0155 Mackay model : 0.0338 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.2339 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.357 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0247 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.01 Log Koc: 1.716 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: 1.19 (estimated) Volatilization from Water: Henry LC: 3.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.272E+009 hours (9.466E+007 days) Half-Life from Model Lake : 2.478E+010 hours (1.033E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 8.05e-006 6.72 1000 Water 32.8 360 1000 Soil 67.1 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 623 hr
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