ChemSpider 2D Image | 3,3-Dichlorohexane | C6H12Cl2

3,3-Dichlorohexane

  • Molecular FormulaC6H12Cl2
  • Average mass155.066 Da
  • Monoisotopic mass154.031601 Da
  • ChemSpider ID456790

More details:

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

3,3-Dichlorhexan [German] [ACD/IUPAC Name]
3,3-Dichlorohexane [ACD/IUPAC Name]
3,3-Dichlorohexane [French] [ACD/IUPAC Name]
Hexane, 3,3-dichloro
Hexane, 3,3-dichloro- [ACD/Index Name]
86525-67-9 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 155.8±8.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 46.3±14.6 °C
Index of Refraction: 1.438
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.82
ACD/KOC (pH 5.5): 1442.33
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.82
ACD/KOC (pH 7.4): 1442.33
Polar Surface Area: 0 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 150.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.85
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  0.188  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2670
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4697
   Biowin6 (MITI Non-Linear Model):   0.1820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3914
 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):  1.63E+003 Pa (12.2 mm Hg)
  Log Koa (Koawin est  ): 4.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-009 
       Octanol/air (Koa) model:  3.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-008 
       Mackay model           :  1.48E-007 
       Octanol/air (Koa) model:  3.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0041 E-12 cm3/molecule-sec
      Half-Life =     5.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  354
      Log Koc:  2.549 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.442E-011  L/mol-sec
  Kb Half-Life at pH 8: 8.993E+008  years  
  Kb Half-Life at pH 7: 8.993E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.680 (BCF = 478.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0377 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.29  hours
    Half-Life from Model Lake :      118.5  hours   (4.937 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.22  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    31.53  percent
    Total to Air:               63.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.52            128          1000       
   Water     15.7            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  9.14            8.1e+003     0          
     Persistence Time: 498 hr

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