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5-Vinyl-1,2,3-benzenetriol
Oc1cc(C=C)cc(O)c1O
InChI=1S/C8H8O3/c1-2-5-3-6(9)8(11)7(10)4-5/h2-4,9-11H,1H2
ZZMFDMIBZYLXQE-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.94 (Adapted Stein & Brown method) Melting Pt (deg C): 107.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-005 (Modified Grain method) Subcooled liquid VP: 0.000134 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): 7054 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-015 atm-m3/mole Group Method: 5.23E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.960E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -12.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0225 Biowin2 (Non-Linear Model) : 0.9727 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0321 (weeks ) Biowin4 (Primary Survey Model) : 3.7473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4872 Biowin6 (MITI Non-Linear Model): 0.4811 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6668 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): 0.0179 Pa (0.000134 mm Hg) Log Koa (Koawin est ): 14.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000168 Octanol/air (Koa) model: 147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00603 Mackay model : 0.0133 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.7200 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2292 Log Koc: 3.360 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 = 0.745 (BCF = 5.554) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 5.23E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.381E+011 hours (5.754E+009 days) Half-Life from Model Lake : 1.506E+012 hours (6.277E+010 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 1.03e-007 1.04 1000 Water 24.2 360 1000 Soil 75.7 720 1000 Sediment 0.0756 3.24e+003 0 Persistence Time: 696 hr
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