1,6-Dibromohexane C6H12Br2 structure

C6H12Br2 structure
Molecular Formula C6H12Br2
Average mass 243.967 Da
Density 1.6±0.1 g/cm3
Boiling Point 244.1±8.0 °C at 760 mmHg
Flash Point 110.8±17.7 °C
Molar Refractivity 45.3±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 35.3±3.0 dyne/cm
Molar Volume 153.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless or pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-38232]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 270 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-38232]
      20/21/36/37/39 Novochemy
      [NC-38232]
      22-43-51/53 Alfa Aesar A13417
      23-24-37-57 Alfa Aesar A13417
      9 Alfa Aesar A13417
      GHS07; GHS09 Novochemy
      [NC-38232]
      H302-H317-H411 Alfa Aesar A13417
      H304; H403 Novochemy
      [NC-38232]
      Harmful/Irritant/Light Sensitive SynQuest 69834
      IRRITANT Matrix Scientific 075625
      P261-P280-P273-P301+P312-P363-P501a Alfa Aesar A13417
      P301+P310; P337+P313 Novochemy
      [NC-38232]
      R22 Novochemy
      [NC-38232]
      R28,R36/37/38,R43,R51 SynQuest 1100-9-X7
      S13,S20,S23,S24/25,S26,S36/37/39,S61 SynQuest 1100-9-X7
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Irritant/Light Sensitive/Toxic to aquatic life SynQuest 1100-9-X7, 69834
      Warning Alfa Aesar A13417
      Warning Novochemy
      [NC-38232]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13417
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13417
  • Gas Chromatography
    • Retention Index (Kovats):

      1210 (estimated with error: 62) NIST Spectra mainlib_229010, replib_107693
      1299 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 629038; 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
      1312 (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: 629038; 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
      1333 (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: 629038; 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
      1764 (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: 629038; 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
      1807 (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: 629038; 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
      1763 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 629038; 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):

      1306.4 (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: 629038; 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
      1310 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 629038; 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: 1.6±0.1 g/cm3
Boiling Point: 244.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 110.8±17.7 °C
Index of Refraction: 1.500
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.42
ACD/KOC (pH 5.5): 2178.20
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.42
ACD/KOC (pH 7.4): 2178.20
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 153.9±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) = 3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 215.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 7.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0555 (Mean VP of Antoine & Grain methods)
 MP (exp database): -2.3 deg C
 BP (exp database): 245.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 10.29
 log Kow used: 3.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18.914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.03E-003 atm-m3/mole
 Group Method: 6.14E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.731E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.97 (KowWin est)
 Log Kaw used: -0.783 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.753
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5391
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7179 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5665 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4763
 Biowin6 (MITI Non-Linear Model): 0.0451
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.7102
 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): 7.17 Pa (0.0538 mm Hg)
 Log Koa (Koawin est ): 4.753
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.18E-007 
 Octanol/air (Koa) model: 1.39E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.51E-005 
 Mackay model : 3.35E-005 
 Octanol/air (Koa) model: 1.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.5264 E-12 cm3/molecule-sec
 Half-Life = 2.363 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.357 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.43E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 506.7
 Log Koc: 2.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.176E-009 L/mol-sec
 Kb Half-Life at pH 8: 6.915E+006 years 
 Kb Half-Life at pH 7: 6.915E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.361 (BCF = 229.5)
 log Kow used: 3.98 (estimated)

 Volatilization from Water:
 Henry LC: 0.000614 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.083 hours
 Half-Life from Model Lake : 164.6 hours (6.859 days)

 Removal In Wastewater Treatment:
 Total removal: 41.62 percent
 Total biodegradation: 0.26 percent
 Total sludge adsorption: 26.13 percent
 Total to Air: 15.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.48 56.7 1000 
 Water 10.1 900 1000 
 Soil 85.2 1.8e+003 1000 
 Sediment 2.21 8.1e+003 0 
 Persistence Time: 943 hr




 

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