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1-(4-Bromobutyl)naphthalene
c1ccc2c(c1)cccc2CCCCBr
InChI=1S/C14H15Br/c15-11-4-3-7-13-9-5-8-12-6-1-2-10-14(12)13/h1-2,5-6,8-10H,3-4,7,11H2
NBVAPHKPYCQSTH-UHFFFAOYSA-N
CSID:10187709, http://www.chemspider.com/Chemical-Structure.10187709.html (accessed 15:02, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.32 (Adapted Stein & Brown method) Melting Pt (deg C): 95.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-005 (Modified Grain method) Subcooled liquid VP: 0.000212 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): 0.3759 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.095864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-004 atm-m3/mole Group Method: 2.34E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.026E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -2.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6308 Biowin2 (Non-Linear Model) : 0.0100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5717 (weeks-months) Biowin4 (Primary Survey Model) : 3.4349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1760 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4833 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): 0.0283 Pa (0.000212 mm Hg) Log Koa (Koawin est ): 7.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000106 Octanol/air (Koa) model: 1.3E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00382 Mackay model : 0.00842 Octanol/air (Koa) model: 0.00104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0847 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.248 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00612 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.683E+004 Log Koc: 4.566 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 = 3.560 (BCF = 3635) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 2.34E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 42.25 hours (1.76 days) Half-Life from Model Lake : 596.9 hours (24.87 days) Removal In Wastewater Treatment: Total removal: 88.67 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.84 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.117 4.5 1000 Water 6.81 900 1000 Soil 47 1.8e+003 1000 Sediment 46.1 8.1e+003 0 Persistence Time: 1.84e+003 hr
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