ChemSpider 2D Image | 1,2-Dibromo-1,1-dichloroethane | C2H2Br2Cl2

1,2-Dibromo-1,1-dichloroethane

  • Molecular FormulaC2H2Br2Cl2
  • Average mass256.751 Da
  • Monoisotopic mass253.790009 Da
  • ChemSpider ID6161

More details:






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

1,2-Dibrom-1,1-dichlorethan [German] [ACD/IUPAC Name]
1,2-Dibromo-1,1-dichloroethane [ACD/IUPAC Name]
1,2-Dibromo-1,1-dichloroéthane [French] [ACD/IUPAC Name]
200-904-7 [EINECS]
75-81-0 [RN]
Ethane, 1,2-dibromo-1,1-dichloro- [ACD/Index Name]
1,2-Dibromo-1, 1-dichloroethane
1,2-dibromo-1,1-dichloro-ethane
1,2-Dibromo-1,1-dichloroethane 100 ?g/mL in Methanol
1,2-Dibromo-1,1-dichloroethane 100 µg/mL in Methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8D6FN8F1WD [DBID]
AI3-14678 [DBID]
BRN 1697498 [DBID]
HSDB 2777 [DBID]
NSC 6199 [DBID]
NSC6199 [DBID]
UNII:8D6FN8F1WD [DBID]
UNII-8D6FN8F1WD [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      21/22-36/37/38 Alfa Aesar A18768
      26-36/37 Alfa Aesar A18768
      6.1 Alfa Aesar A18768
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A18768
      H302-H312-H315-H319-H335 Alfa Aesar A18768
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18768
      Warning Alfa Aesar A18768
  • Gas Chromatography
    • Retention Index (Kovats):

      1043 (estimated with error: 89) NIST Spectra mainlib_229885, replib_372966
    • Retention Index (Normal Alkane):

      1016.1 (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: 75810; 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
    • Retention Index (Linear):

      1072 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 75810; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.3±0.1 g/cm3
Boiling Point: 176.2±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 68.8±8.5 °C
Index of Refraction: 1.572
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.44
ACD/KOC (pH 5.5): 1093.17
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.44
ACD/KOC (pH 7.4): 1093.17
Polar Surface Area: 0 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 110.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.463  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -26 deg C
    BP  (exp database):  195 deg C
    VP  (exp database):  9.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  47.7
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.279E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -2.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1263
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1312  (months      )
   Biowin4 (Primary Survey Model) :   3.1934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2610
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2167
 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):  120 Pa (0.9 mm Hg)
  Log Koa (Koawin est  ): 5.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-008 
       Octanol/air (Koa) model:  4.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.03E-007 
       Mackay model           :  2E-006 
       Octanol/air (Koa) model:  3.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0180 E-12 cm3/molecule-sec
      Half-Life =   592.744 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.545E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.194  days   
  Kb Half-Life at pH 7:      51.939  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.696 (BCF = 49.7)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000161 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.462  hours
    Half-Life from Model Lake :      215.8  hours   (8.99 days)

 Removal In Wastewater Treatment:
    Total removal:              13.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.35  percent
    Total to Air:                6.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.08            1.42e+004    1000       
   Water     11.7            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.383           1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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