- Charge
(4-Hydroxyphenyl)oxonium
c1cc(ccc1[OH2+])O
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/p+1
QIGBRXMKCJKVMJ-UHFFFAOYSA-O
CSID:2945019, http://www.chemspider.com/Chemical-Structure.2945019.html (accessed 01:58, Nov 29, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 171.99 (Adapted Stein & Brown method) Melting Pt (deg C): 12.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.834 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.009e+005 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.209E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8105 Biowin2 (Non-Linear Model) : 0.9121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0100 (weeks ) Biowin4 (Primary Survey Model) : 3.7271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4787 Biowin6 (MITI Non-Linear Model): 0.5712 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5351 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): 100 Pa (0.751 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E-008 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.08E-006 Mackay model : 2.4E-006 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.4673 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.835 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.74E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434 Log Koc: 2.638 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: 0.71 (estimated) Volatilization from Water: Henry LC: 1.21E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 511.8 hours (21.32 days) Half-Life from Model Lake : 5671 hours (236.3 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 7.67 1000 Water 45.6 360 1000 Soil 53.3 720 1000 Sediment 0.0875 3.24e+003 0 Persistence Time: 350 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight