Try beta.chemspider
4-Hydroperoxy-2-methoxyphenol
COc1cc(ccc1O)OO
InChI=1S/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3
DNBCLSZROQUYQN-UHFFFAOYSA-N
CSID:393575, http://www.chemspider.com/Chemical-Structure.393575.html (accessed 03:09, May 6, 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) = -0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.96 (Adapted Stein & Brown method) Melting Pt (deg C): 83.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000454 (Modified Grain method) Subcooled liquid VP: 0.00164 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): 7.539e+004 log Kow used: -0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.237E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.03 (KowWin est) Log Kaw used: -9.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9209 Biowin2 (Non-Linear Model) : 0.9811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8524 (weeks ) Biowin4 (Primary Survey Model) : 3.7393 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5321 Biowin6 (MITI Non-Linear Model): 0.5521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7290 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): 0.219 Pa (0.00164 mm Hg) Log Koa (Koawin est ): 9.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E-005 Octanol/air (Koa) model: 0.000361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000495 Mackay model : 0.0011 Octanol/air (Koa) model: 0.0281 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.2372 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 609.4 Log Koc: 2.785 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: -0.03 (estimated) Volatilization from Water: Henry LC: 1.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.72E+007 hours (1.967E+006 days) Half-Life from Model Lake : 5.149E+008 hours (2.145E+007 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 0.000363 1.53 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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