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- Charge
(4-hydroxyphenyl)ammonium
c1cc(ccc1[NH3+])O
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2/p+1
PLIKAWJENQZMHA-UHFFFAOYSA-O
Date of deprecation: 14:30, Nov 7, 2014 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 0.24 Log Kow (Exper. database match) = 0.04 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 241.84 (Adapted Stein & Brown method) Melting Pt (deg C): 53.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-005 (Modified Grain method) MP (exp database): 187.5 deg C BP (exp database): 284 deg C VP (exp database): 4.00E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.00162 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.012e+005 log Kow used: 0.04 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6000 mg/L (25 deg C) Exper. Ref: DUNN, SA (1954) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41737 mg/L Wat Sol (Exper. database match) = 6000.00 Exper. Ref: DUNN, SA (1954) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-010 atm-m3/mole Group Method: 2.68E-010 atm-m3/mole Exper Database: 9.57E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.640E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.04 (exp database) Log Kaw used: -7.408 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5777 Biowin2 (Non-Linear Model) : 0.6132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8794 (weeks ) Biowin4 (Primary Survey Model) : 3.6216 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3269 Biowin6 (MITI Non-Linear Model): 0.2927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2573 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): 0.216 Pa (0.00162 mm Hg) Log Koa (Koawin est ): 7.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E-005 Octanol/air (Koa) model: 6.89E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000501 Mackay model : 0.00111 Octanol/air (Koa) model: 0.000551 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.2471 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.729 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.53 Log Koc: 1.861 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: 0.04 (expkow database) Volatilization from Water: Henry LC: 9.57E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.391E+005 hours (2.663E+004 days) Half-Life from Model Lake : 6.972E+006 hours (2.905E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0217 3.46 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0717 3.24e+003 0 Persistence Time: 565 hr
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