4-(3-Bromopropyl)-2,2-difluoro-1,3-benzodioxole
BrCCCc1cccc2OC(F)(F)Oc12 CopyCopied
InChI=1S/C10H9BrF2O2/c11-6-2-4-7-3-1-5-8-9(7)15-10(12,13)14-8/h1,3,5H,2,4,6H2 CopyCopied
ILBYHQKNGURSBD-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.71 (Adapted Stein & Brown method) Melting Pt (deg C): 76.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00104 (Modified Grain method) Subcooled liquid VP: 0.00319 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): 0.324 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14803 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.179E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -3.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7031 Biowin2 (Non-Linear Model) : 0.1144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2082 (months ) Biowin4 (Primary Survey Model) : 3.4127 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5392 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8609 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): 0.425 Pa (0.00319 mm Hg) Log Koa (Koawin est ): 9.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.05E-006 Octanol/air (Koa) model: 0.000341 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000255 Mackay model : 0.000564 Octanol/air (Koa) model: 0.0266 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.2200 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.662 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000409 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1331 Log Koc: 3.124 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 = 3.537 (BCF = 3445) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 5.56E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 177.6 hours (7.401 days) Half-Life from Model Lake : 2078 hours (86.57 days) Removal In Wastewater Treatment: Total removal: 88.29 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.52 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0838 5.32 1000 Water 5.4 1.44e+003 1000 Soil 48.3 2.88e+003 1000 Sediment 46.2 1.3e+004 0 Persistence Time: 2.88e+003 hr
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