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5-Bromo-3-hydroxy-2-benzofuran-1(3H)-one
c1cc2c(cc1Br)C(OC2=O)O
InChI=1S/C8H5BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3,8,11H
HJPAMEIHXKSDRO-UHFFFAOYSA-N
CSID:12287127, http://www.chemspider.com/Chemical-Structure.12287127.html (accessed 03:49, May 7, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.98 (Adapted Stein & Brown method) Melting Pt (deg C): 109.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-007 (Modified Grain method) Subcooled liquid VP: 4.89E-006 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): 8268 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.632E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -8.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8611 Biowin2 (Non-Linear Model) : 0.9636 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8572 (weeks ) Biowin4 (Primary Survey Model) : 3.7222 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7173 Biowin6 (MITI Non-Linear Model): 0.8159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8875 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): 0.000652 Pa (4.89E-006 mm Hg) Log Koa (Koawin est ): 9.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0046 Octanol/air (Koa) model: 0.000604 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.143 Mackay model : 0.269 Octanol/air (Koa) model: 0.0461 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7476 E-12 cm3/molecule-sec Half-Life = 1.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.168 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.275 (BCF = 1.883) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 1.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.789E+006 hours (1.996E+005 days) Half-Life from Model Lake : 5.225E+007 hours (2.177E+006 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00473 26.3 1000 Water 32 360 1000 Soil 68 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 629 hr
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