Try beta.chemspider
10,11-Dibromotricyclo[6.3.1.0~2,7~]dodeca-2,4,6,9-tetraene
c1ccc2c(c1)C3CC2C(C(=C3)Br)Br
InChI=1S/C12H10Br2/c13-11-6-7-5-10(12(11)14)9-4-2-1-3-8(7)9/h1-4,6-7,10,12H,5H2
DPBBMSLGWVLCIN-UHFFFAOYSA-N
CSID:2761463, http://www.chemspider.com/Chemical-Structure.2761463.html (accessed 04:56, Jul 2, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.88 (Adapted Stein & Brown method) Melting Pt (deg C): 105.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-005 (Modified Grain method) Subcooled liquid VP: 0.000353 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): 0.8304 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.00E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.891E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -2.485 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6150 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4134 (weeks-months) Biowin4 (Primary Survey Model) : 3.3284 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0231 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8557 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): 0.0471 Pa (0.000353 mm Hg) Log Koa (Koawin est ): 7.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.37E-005 Octanol/air (Koa) model: 4.62E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0023 Mackay model : 0.00507 Octanol/air (Koa) model: 0.00037 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9629 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.016 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.035125 E-17 cm3/molecule-sec Half-Life = 1.107 Days (at 7E11 mol/cm3) Half-Life = 26.571 Hrs Fraction sorbed to airborne particulates (phi): 0.00369 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.674E+004 Log Koc: 4.224 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 = 2.986 (BCF = 967.2) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 8E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 14.78 hours Half-Life from Model Lake : 309.8 hours (12.91 days) Removal In Wastewater Treatment: Total removal: 70.49 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.81 percent Total to Air: 1.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.282 6.17 1000 Water 11.2 900 1000 Soil 72.4 1.8e+003 1000 Sediment 16.1 8.1e+003 0 Persistence Time: 1.19e+003 hr
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