ChemSpider 2D Image | 2,3,4,6,7,8-Hexachlorodecane | C10H16Cl6

2,3,4,6,7,8-Hexachlorodecane

  • Molecular FormulaC10H16Cl6
  • Average mass348.952 Da
  • Monoisotopic mass345.938324 Da
  • ChemSpider ID17215791

More details:

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

108171-26-2 [RN]
2,3,4,6,7,8-Hexachlordecan [German] [ACD/IUPAC Name]
2,3,4,6,7,8-Hexachlorodecane [ACD/IUPAC Name]
2,3,4,6,7,8-Hexachlorodécane [French] [ACD/IUPAC Name]
Decane, 2,3,4,6,7,8-hexachloro- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 412.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 200.0±17.2 °C
Index of Refraction: 1.496
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4110.19
ACD/KOC (pH 5.5): 13439.88
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4110.19
ACD/KOC (pH 7.4): 13439.88
Polar Surface Area: 0 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 264.2±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000521  (Modified Grain method)
    Subcooled liquid VP: 0.000556 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02443
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-003  atm-m3/mole
   Group Method:   1.47E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.792E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -1.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0869
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3889  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7406  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5239
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3541
 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):  0.0741 Pa (0.000556 mm Hg)
  Log Koa (Koawin est  ): 7.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  7.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  0.000583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1093 E-12 cm3/molecule-sec
      Half-Life =     5.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.225E+004
      Log Koc:  4.509 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.190E-007  L/mol-sec
  Kb Half-Life at pH 8: 3.548E+004  years  
  Kb Half-Life at pH 7: 3.548E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.178 (BCF = 1.508e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  7.44E+005  hours   (3.1E+004 days)
    Half-Life from Model Lake : 8.117E+006  hours   (3.382E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00143         122          1000       
   Water     0.898           4.32e+003    1000       
   Soil      56.6            8.64e+003    1000       
   Sediment  42.5            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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