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4'-(Bromomethyl)-2-biphenylcarbonitrile
c1ccc(c(c1)C#N)c2ccc(cc2)CBr
InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2
LFFIEVAMVPCZNA-UHFFFAOYSA-N
CSID:1236773, http://www.chemspider.com/Chemical-Structure.1236773.html (accessed 03:37, Jul 15, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.74 (Adapted Stein & Brown method) Melting Pt (deg C): 131.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-006 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 2.525 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25467 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.950E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -4.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8788 Biowin2 (Non-Linear Model) : 0.3419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5443 (weeks-months) Biowin4 (Primary Survey Model) : 3.4253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0810 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4244 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): 0.00324 Pa (2.43E-005 mm Hg) Log Koa (Koawin est ): 8.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000926 Octanol/air (Koa) model: 0.000183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0324 Mackay model : 0.069 Octanol/air (Koa) model: 0.0144 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4799 E-12 cm3/molecule-sec Half-Life = 4.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 51.756 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0507 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.184E+004 Log Koc: 4.073 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 = 2.530 (BCF = 338.8) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 5.08E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1903 hours (79.29 days) Half-Life from Model Lake : 2.09E+004 hours (870.8 days) Removal In Wastewater Treatment: Total removal: 39.43 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 1.07 104 1000 Water 14.3 900 1000 Soil 79.3 1.8e+003 1000 Sediment 5.27 8.1e+003 0 Persistence Time: 1.35e+003 hr
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