ChemSpider 2D Image | CHLORDANE | C10H6Cl8

CHLORDANE

  • Molecular FormulaC10H6Cl8
  • Average mass409.779 Da
  • Monoisotopic mass405.797760 Da
  • ChemSpider ID5772

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Featured data source



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

1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene
1,2,4,5,6,7,8,8-Octachloro-3a,4,7,7a-tetrahydro-4,7-methanoindan
1,2,4,5,6,7,8,8-Octachloro-4,7-methane-3a,4,7,7a-tetrahydroindane
1,3,4,7,8,9,10,10-Octachlorotricyclo[5.2.1.02,6]dec-8-ene [ACD/IUPAC Name]
1,3,4,7,8,9,10,10-Octachlorotricyclo[5.2.1.02,6]déc-8-ène [French] [ACD/IUPAC Name]
1,3,4,7,8,9,10,10-Octachlortricyclo[5.2.1.02,6]dec-8-en [German] [ACD/IUPAC Name]
12789-03-6 [RN]
4,7-Methano-1H-indene, 1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro- [ACD/Index Name]
57-74-9 [RN]
Chlor kill
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 25552-X [DBID]
ENT 9932 [DBID]
M 140 [DBID]
45378_RIEDEL [DBID]
AI3-16397 [DBID]
AI3-16398 [DBID]
BRN 1908224 [DBID]
BRN 1915474 [DBID]
BRN 3910347 [DBID]
Caswell No. 174 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 424.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 212.5±24.7 °C
Index of Refraction: 1.627
Molar Refractivity: 80.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18392.22
ACD/KOC (pH 5.5): 39283.67
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18392.22
ACD/KOC (pH 7.4): 39283.67
Polar Surface Area: 0 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 226.5±5.0 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) =  6.26
    Log Kow (Exper. database match) =  6.16
       Exper. Ref:  Simpson,CD et al. (1995)
    Log Kow (Exper. database match) =  6.10
       Exper. Ref:  Simpson,CD et al. (1995)
    Log Kow (Exper. database match) =  6.22
       Exper. Ref:  Simpson,CD et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-005  (Modified Grain method)
    MP  (exp database):  106 deg C
    BP  (exp database):  175 @ 2 mm Hg deg C
    VP  (exp database):  9.98E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 6.31E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01299
       log Kow used: 6.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.056 mg/L (25 deg C)
        Exper. Ref:  SANBORN,JR ET AL. (1976)
     Water Sol (Exper. database match) =  0.056 mg/L (25 deg C)
        Exper. Ref:  MABEY,WR ET AL. (1981)
     Water Sol (Exper. database match) =  0.056 mg/L (25 deg C)
        Exper. Ref:  MABEY,WR ET AL. (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038434 mg/L
    Wat Sol (Exper. database match) =  0.06
       Exper. Ref:  SANBORN,JR ET AL. (1976)
    Wat Sol (Exper. database match) =  0.06
       Exper. Ref:  MABEY,WR ET AL. (1981)
    Wat Sol (Exper. database match) =  0.06
       Exper. Ref:  MABEY,WR ET AL. (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.86E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.302E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (exp database)
  Log Kaw used:  -1.704  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.924
      Log Koa (experimental database):  8.920

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8905
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2718  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9913  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2259
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2461
 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):  0.00841 Pa (6.31E-005 mm Hg)
  Log Koa (Exp database): 8.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000357 
       Octanol/air (Koa) model:  0.000204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9233 E-12 cm3/molecule-sec
      Half-Life =     1.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.665E+004
      Log Koc:  4.938 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.089 (BCF = 1.229e+004)
       log Kow used: 6.22 (expkow database)

 Volatilization from Water:
    Henry LC:  4.86E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      26.45  hours   (1.102 days)
    Half-Life from Model Lake :      458.3  hours   (19.1 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.146           43.1         1000       
   Water     1.26            4.32e+003    1000       
   Soil      45.7            8.64e+003    1000       
   Sediment  52.9            3.89e+004    0          
     Persistence Time: 9.14e+003 hr




                    

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