1,5-Dibromopentane C5H10Br2 structure

C5H10Br2 structure
Molecular Formula C5H10Br2
Average mass 229.941 Da
Density 1.7±0.1 g/cm3
Boiling Point 224.5±8.0 °C at 760 mmHg
Flash Point 94.7±17.7 °C
Molar Refractivity 40.7±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 35.5±3.0 dyne/cm
Molar Volume 137.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar A18465
      36/37/38 Alfa Aesar A18465
      H315-H319-H335 Alfa Aesar A18465
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18465
      Warning Alfa Aesar A18465
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18465
  • Gas Chromatography
    • Retention Index (Kovats):

      1111 (estimated with error: 62) NIST Spectra mainlib_229035, replib_107305, replib_158960, replib_10959
      1178 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 111240; Active phase: SE-30; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
      1208 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 120 C; CAS no: 111240; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1229 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 160 C; CAS no: 111240; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1673 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 111240; Active phase: PEG-40M; Carrier gas: Ar; Phase thickness: 0.10 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1712 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 111240; Active phase: PEG-40M; Carrier gas: Ar; Phase thickness: 0.10 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1662 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 111240; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1170 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 111240; Active phase: OV-101; Carrier gas: Nitrogen; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimental data, 2008.) NIST Spectra nist ri
      1170.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 111240; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      1178 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 111240; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 224.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 94.7±17.7 °C
Index of Refraction: 1.504
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.79
ACD/KOC (pH 5.5): 1050.62
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.79
ACD/KOC (pH 7.4): 1050.62
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 137.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 195.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): -3.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.176 (Mean VP of Antoine & Grain methods)
 MP (exp database): -39.5 deg C
 BP (exp database): 222.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 32.24
 log Kow used: 3.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 61.389 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.04E-003 atm-m3/mole
 Group Method: 4.35E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.652E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.48 (KowWin est)
 Log Kaw used: -0.906 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.386
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5457
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7489 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5867 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4686
 Biowin6 (MITI Non-Linear Model): 0.0441
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.6842
 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): 22 Pa (0.165 mm Hg)
 Log Koa (Koawin est ): 4.386
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.36E-007 
 Octanol/air (Koa) model: 5.97E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.93E-006 
 Mackay model : 1.09E-005 
 Octanol/air (Koa) model: 4.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.1133 E-12 cm3/molecule-sec
 Half-Life = 3.436 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 41.227 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.92E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.7
 Log Koc: 2.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.710E-009 L/mol-sec
 Kb Half-Life at pH 8: 3.847E+006 years 
 Kb Half-Life at pH 7: 3.847E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.983 (BCF = 96.07)
 log Kow used: 3.48 (estimated)

 Volatilization from Water:
 Henry LC: 0.000435 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.588 hours
 Half-Life from Model Lake : 166.3 hours (6.929 days)

 Removal In Wastewater Treatment:
 Total removal: 26.07 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 11.47 percent
 Total to Air: 14.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.33 82.5 1000 
 Water 11.7 900 1000 
 Soil 84.2 1.8e+003 1000 
 Sediment 0.808 8.1e+003 0 
 Persistence Time: 874 hr




 

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