ChemSpider 2D Image | sym-Tetrabromoethane | C2H2Br4

sym-Tetrabromoethane

  • Molecular FormulaC2H2Br4
  • Average mass345.653 Da
  • Monoisotopic mass341.688965 Da
  • ChemSpider ID6339

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Acetylene tetrabromide
1,1,2,2-Tetrabromethan [German] [ACD/IUPAC Name]
1,1,2,2-Tetrabromoethane [ACD/IUPAC Name]
1,1,2,2-Tétrabromoéthane [French] [ACD/IUPAC Name]
79-27-6 [RN]
Ethane, 1,1,2,2-tetrabromo- [ACD/Index Name]
sym-Tetrabromoethane
1,1,2,2-Tetrabromaethan
1,1,2,2-Tetrabromaethan [German]
1,1,2,2-Tetrabromoetano
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

185574_ALDRICH [DBID]
86760_FLUKA [DBID]
AI3-08850 [DBID]
BRN 1098321 [DBID]
CCRIS 1272 [DBID]
HSDB 1600 [DBID]
NCGC00091236-01 [DBID]
NSC 406889 [DBID]
NSC406889 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Pale-yellow liquid with a pungent odor similar to camphor or iodoform. [Note: A solid below 32F.] NIOSH KI8225000
      yellowish heavy liquid with odour of camphor and Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 1200 mg kg-1, ORL-RBT LD50 400 mg kg-1, SKN-RAT LD50 5250 mg kg-1, IPR-MUS LD50 443 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      24-27-45-61 Alfa Aesar A12943
      26-36-52/53 Alfa Aesar A12943
      6.1 Alfa Aesar A12943
      Danger Alfa Aesar A12943
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12943
      H330-H319-H412 Alfa Aesar A12943
      P260-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar A12943
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Very Toxic/Harmful/Light Sensitive SynQuest 1100-9-29
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KI8225000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KI8225000
    • Symptoms:

      Irritation eyes, nose; anorexia, nausea; headache; abdominal pain; jaundice; leukocytosis (increased blood leukocytes); central nervous system depression NIOSH KI8225000
    • Target Organs:

      Eyes, respiratory system, liver, central nervous system NIOSH KI8225000
    • Incompatibility:

      Strong caustics; hot iron; reducing metals such as aluminum, magnesium & zinc NIOSH KI8225000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH KI8225000
    • Exposure Limits:

      NIOSH REL : See Appendix D OSHA PEL : TWA 1 ppm (14 mg/m 3 ) NIOSH KI8225000
  • Gas Chromatography
    • Retention Index (Kovats):

      1277 (estimated with error: 62) NIST Spectra mainlib_341366, replib_229884, replib_156055
      1206 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 79276; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1226 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 79276; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1245 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 79276; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1265 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 79276; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1268.5 (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: 79276; 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

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

Density: 3.0±0.1 g/cm3
Boiling Point: 243.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 97.0±13.2 °C
Index of Refraction: 1.654
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 315.62
ACD/KOC (pH 5.5): 2140.46
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 315.62
ACD/KOC (pH 7.4): 2140.46
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 115.0±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0614  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  0 deg C
    BP  (exp database):  243.5 deg C
    VP  (exp database):  2.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  43.66
       log Kow used: 2.55 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  678 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.43 mg/L
    Wat Sol (Exper. database match) =  678.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.40E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.396E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -3.242  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3983
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0305
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.9407
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 5.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  1.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  1.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1399 E-12 cm3/molecule-sec
      Half-Life =    76.439 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.064E+003  L/mol-sec
  Kb Half-Life at pH 8:       3.770  minutes
  Kb Half-Life at pH 7:      37.697  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.264 (BCF = 18.36)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      79.65  hours   (3.319 days)
    Half-Life from Model Lake :       1025  hours   (42.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.13  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.62            1.83e+003    1000       
   Water     21.8            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.196           8.1e+003     0          
     Persistence Time: 954 hr




                    

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