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2,5-Dibromo-3,6-dihydroxy-1,4-benzoquinone
C1(=C(C(=O)C(=C(C1=O)Br)O)Br)O
InChI=1S/C6H2Br2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H
GMZWPTALVQRAFV-UHFFFAOYSA-N
CSID:70456, http://www.chemspider.com/Chemical-Structure.70456.html (accessed 11:59, May 4, 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) = -0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.23 (Adapted Stein & Brown method) Melting Pt (deg C): 172.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-010 (Modified Grain method) Subcooled liquid VP: 1.41E-008 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): 2.422e+004 log Kow used: -0.33 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1450 mg/L (16 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.385 mg/L Wat Sol (Exper. database match) = 1450.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.42E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.829E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.33 (KowWin est) Log Kaw used: -5.518 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8445 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8738 (weeks ) Biowin4 (Primary Survey Model) : 3.7032 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5772 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0360 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): 1.88E-006 Pa (1.41E-008 mm Hg) Log Koa (Koawin est ): 5.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6 Octanol/air (Koa) model: 3.78E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 3.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2870 E-12 cm3/molecule-sec Half-Life = 1.468 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.614 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.049000 E-17 cm3/molecule-sec Half-Life = 23.388 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.988 (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 = 0.500 (BCF = 3.162) log Kow used: -0.33 (estimated) Volatilization from Water: Henry LC: 7.42E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.362E+004 hours (567.5 days) Half-Life from Model Lake : 1.487E+005 hours (6197 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 1.28 33.2 1000 Water 41.9 360 1000 Soil 56.7 720 1000 Sediment 0.077 3.24e+003 0 Persistence Time: 461 hr
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