Try beta.chemspider
5,11-Dibromotricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaene
c1cc2c(cc1CCc3ccc(cc3Br)CC2)Br
InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2
QDMAXRJHDMKTQH-UHFFFAOYSA-N
CSID:4371983, http://www.chemspider.com/Chemical-Structure.4371983.html (accessed 22:17, Jul 1, 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) = 7.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.36 (Adapted Stein & Brown method) Melting Pt (deg C): 143.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-006 (Modified Grain method) Subcooled liquid VP: 1.68E-005 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): 0.003511 log Kow used: 7.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048821 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 : 5.01E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.441E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.20 (KowWin est) Log Kaw used: -1.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5261 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1334 (months ) Biowin4 (Primary Survey Model) : 3.0644 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1422 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2047 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): 0.00224 Pa (1.68E-005 mm Hg) Log Koa (Koawin est ): 8.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00134 Octanol/air (Koa) model: 0.00019 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0461 Mackay model : 0.0968 Octanol/air (Koa) model: 0.015 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.5974 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.251 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.966150 E-17 cm3/molecule-sec Half-Life = 0.231 Days (at 7E11 mol/cm3) Half-Life = 5.538 Hrs Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.821E+005 Log Koc: 5.260 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 = 4.536 (BCF = 3.433e+004) log Kow used: 7.20 (estimated) Volatilization from Water: Henry LC: 0.000501 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.188 hours Half-Life from Model Lake : 206.1 hours (8.589 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0184 1.72 1000 Water 1.5 1.44e+003 1000 Soil 30.8 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.51e+003 hr
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