ChemSpider 2D Image | 3,3,10,10-Tetrachlorotricyclo[7.1.0.0~2,4~]decane | C10H12Cl4

3,3,10,10-Tetrachlorotricyclo[7.1.0.02,4]decane

  • Molecular FormulaC10H12Cl4
  • Average mass274.014 Da
  • Monoisotopic mass271.969299 Da
  • ChemSpider ID2060514

More details:

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

3,3,10,10-Tetrachlorotricyclo[7.1.0.02,4]decane [ACD/IUPAC Name]
3,3,10,10-Tétrachlorotricyclo[7.1.0.02,4]décane [French] [ACD/IUPAC Name]
3,3,10,10-Tetrachlortricyclo[7.1.0.02,4]decan [German] [ACD/IUPAC Name]
Tricyclo[7.1.0.02,4]decane, 3,3,10,10-tetrachloro- [ACD/Index Name]
3,3,10,10-TETRACHLOROTRICYCLO[7.1.0.0(2,4)]DECANE
3,3,10,10-tetrachlorotricyclo[7.1.0.0?,?]decane
58189-51-8 [RN]
MFCD00101199 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 331.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 156.0±23.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 61.5±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2199.20
    ACD/KOC (pH 5.5): 8589.92
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2199.20
    ACD/KOC (pH 7.4): 8589.92
    Polar Surface Area: 0 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 44.1±5.0 dyne/cm
    Molar Volume: 187.1±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00667  (Modified Grain method)
    Subcooled liquid VP: 0.015 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):  0.02576
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.336E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -1.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1963
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4767  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7431  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2133
 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):  2 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 8.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  3.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.00255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7109 E-12 cm3/molecule-sec
      Half-Life =     1.873 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.16E+004
      Log Koc:  4.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.628E-018  L/mol-sec
  Kb Half-Life at pH 8: 3.314E+015  years  
  Kb Half-Life at pH 7: 3.314E+016  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.555 (BCF = 3.587e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.00124 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.471  hours
    Half-Life from Model Lake :      165.8  hours   (6.906 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.84  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           45           1000       
   Water     0.862           4.32e+003    1000       
   Soil      42.8            8.64e+003    1000       
   Sediment  56.1            3.89e+004    0          
     Persistence Time: 9.69e+003 hr

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