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(4-Hydroxyphenyl)(isopropylidene)oxonium
[O+](=C(\C)C)\c1ccc(O)cc1
InChI=1S/C9H10O2/c1-7(2)11-9-5-3-8(10)4-6-9/h3-6H,1-2H3/p+1
ZIBXOKZNARPHBS-UHFFFAOYSA-O
CSID:8416455, http://www.chemspider.com/Chemical-Structure.8416455.html (accessed 02:10, Apr 26, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.44 (Adapted Stein & Brown method) Melting Pt (deg C): 29.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0354 (Modified Grain method) Subcooled liquid VP: 0.0387 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): 1205 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 931.08 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]: 5.844E-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) : 0.7914 Biowin2 (Non-Linear Model) : 0.8545 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9214 (weeks ) Biowin4 (Primary Survey Model) : 3.6693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3603 Biowin6 (MITI Non-Linear Model): 0.3034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3759 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): 5.16 Pa (0.0387 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81E-007 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.1E-005 Mackay model : 4.65E-005 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.8019 E-12 cm3/molecule-sec Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.797 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.38E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2391 Log Koc: 3.379 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 = 1.440 (BCF = 27.57) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 5.84E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 124.4 hours (5.185 days) Half-Life from Model Lake : 1461 hours (60.86 days) Removal In Wastewater Treatment: Total removal: 4.51 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.08 percent Total to Air: 0.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.746 7.59 1000 Water 25.8 360 1000 Soil 73.1 720 1000 Sediment 0.289 3.24e+003 0 Persistence Time: 451 hr
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