(4-Bromophenyl)(hydroxy)acetic acid
c1cc(ccc1C(C(=O)O)O)Br
InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
BHZBRPQOYFDTAB-UHFFFAOYSA-N
CSID:88403, http://www.chemspider.com/Chemical-Structure.88403.html (accessed 04:10, Apr 19, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.88 (Adapted Stein & Brown method) Melting Pt (deg C): 118.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48E-007 (Modified Grain method) MP (exp database): 117.5 deg C Subcooled liquid VP: 7.81E-006 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): 1.373e+004 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8124e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.099E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -6.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7586 Biowin2 (Non-Linear Model) : 0.4528 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0772 (weeks ) Biowin4 (Primary Survey Model) : 3.8759 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5570 Biowin6 (MITI Non-Linear Model): 0.5596 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8070 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): 0.00104 Pa (7.81E-006 mm Hg) Log Koa (Koawin est ): 8.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00288 Octanol/air (Koa) model: 6.3E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0943 Mackay model : 0.187 Octanol/air (Koa) model: 0.00501 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2296 E-12 cm3/molecule-sec Half-Life = 1.479 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.754 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.141 (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: 1.46 (estimated) Volatilization from Water: Henry LC: 2.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.236E+005 hours (1.348E+004 days) Half-Life from Model Lake : 3.531E+006 hours (1.471E+005 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0629 35.5 1000 Water 29.8 360 1000 Soil 70 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 639 hr
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