ChemSpider 2D Image | MFCD00039393 | C8H16Cl2

MFCD00039393

  • Molecular FormulaC8H16Cl2
  • Average mass183.119 Da
  • Monoisotopic mass182.062912 Da
  • ChemSpider ID67653

More details:






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

1,8-Dichloroctan [German] [ACD/IUPAC Name]
1,8-Dichlorooctane [ACD/IUPAC Name]
1,8-Dichlorooctane [French] [ACD/IUPAC Name]
2162-99-4 [RN]
218-490-1 [EINECS]
MFCD00039393
Octane, 1,8-dichloro- [ACD/Index Name]
"1,8-DICHLOROOCTANE"
"OCTANE, 1,8-DICHLORO-"
1 8-dichlorooctane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

361283_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1267 (estimated with error: 72) NIST Spectra mainlib_343324, replib_231892
    • Retention Index (Normal Alkane):

      1329.6 (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: 2162994; 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
      1332 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 2162994; 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: 1.0±0.1 g/cm3
Boiling Point: 241.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 108.9±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1367.51
ACD/KOC (pH 5.5): 6113.59
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1367.51
ACD/KOC (pH 7.4): 6113.59
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 183.4±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0439  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  241 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.416
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-002  atm-m3/mole
   Group Method:   1.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.395E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  0.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4376
   Biowin2 (Non-Linear Model)     :   0.0357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5649
   Biowin6 (MITI Non-Linear Model):   0.3536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0147
 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):  5.63 Pa (0.0422 mm Hg)
  Log Koa (Koawin est  ): 4.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-007 
       Octanol/air (Koa) model:  5.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  4.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3524 E-12 cm3/molecule-sec
      Half-Life =     1.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.198E-013  L/mol-sec
  Kb Half-Life at pH 8: 9.994E+010  years  
  Kb Half-Life at pH 7: 9.994E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.979 (BCF = 95.33)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.895  hours
    Half-Life from Model Lake :      134.1  hours   (5.589 days)

 Removal In Wastewater Treatment:
    Total removal:              76.13  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    63.03  percent
    Total to Air:               12.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.62            34.9         1000       
   Water     7.9             900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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