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9-Bromobicyclo[6.1.0]non-4-ene
C1CC2C(C2Br)CCC=C1
InChI=1S/C9H13Br/c10-9-7-5-3-1-2-4-6-8(7)9/h1-2,7-9H,3-6H2
LXKYTJPGCHYCAW-UHFFFAOYSA-N
CSID:316086, http://www.chemspider.com/Chemical-Structure.316086.html (accessed 01:10, Jul 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.22 (Adapted Stein & Brown method) Melting Pt (deg C): 7.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.205 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.914 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-002 atm-m3/mole Group Method: 4.45E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.846E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -0.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6056 Biowin2 (Non-Linear Model) : 0.0135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7837 (weeks ) Biowin4 (Primary Survey Model) : 3.5930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3392 Biowin6 (MITI Non-Linear Model): 0.0384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6864 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): 25.5 Pa (0.191 mm Hg) Log Koa (Koawin est ): 4.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-007 Octanol/air (Koa) model: 1.18E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-006 Mackay model : 9.42E-006 Octanol/air (Koa) model: 9.44E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.5942 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.084 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 6.84E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1681 Log Koc: 3.226 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 = 2.722 (BCF = 527.6) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 0.000445 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.313 hours Half-Life from Model Lake : 155.1 hours (6.46 days) Removal In Wastewater Treatment: Total removal: 58.10 percent Total biodegradation: 0.45 percent Total sludge adsorption: 49.89 percent Total to Air: 7.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.15 1.03 1000 Water 16.5 360 1000 Soil 77.8 720 1000 Sediment 5.52 3.24e+003 0 Persistence Time: 441 hr
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