3-(3-Hydroxyphenyl)propanoic acid
c1cc(cc(c1)O)CCC(=O)O
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
QVWAEZJXDYOKEH-UHFFFAOYSA-N
CSID:89, http://www.chemspider.com/Chemical-Structure.89.html (accessed 20:00, Dec 10, 2023)
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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.84 (Adapted Stein & Brown method) Melting Pt (deg C): 111.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-005 (Modified Grain method) Subcooled liquid VP: 0.000146 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): 1.737e+004 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-012 atm-m3/mole Group Method: 1.07E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.581E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -9.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9116 Biowin2 (Non-Linear Model) : 0.9415 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1781 (weeks ) Biowin4 (Primary Survey Model) : 3.9647 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4897 Biowin6 (MITI Non-Linear Model): 0.5341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6261 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0195 Pa (0.000146 mm Hg) Log Koa (Koawin est ): 11.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000154 Octanol/air (Koa) model: 0.0634 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00554 Mackay model : 0.0122 Octanol/air (Koa) model: 0.835 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.4837 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.21 Log Koc: 1.893 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: 1.81 (estimated) Volatilization from Water: Henry LC: 1.07E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.054E+008 hours (2.939E+007 days) Half-Life from Model Lake : 7.695E+009 hours (3.206E+008 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 2.14e-005 3 1000 Water 25.1 360 1000 Soil 74.9 720 1000 Sediment 0.0736 3.24e+003 0 Persistence Time: 688 hr
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