ChemSpider 2D Image | 4,4,8,8-Tetrachloro-1,5-dimethyltricyclo[5.1.0.0~3,5~]octane | C10H12Cl4

4,4,8,8-Tetrachloro-1,5-dimethyltricyclo[5.1.0.03,5]octane

  • Molecular FormulaC10H12Cl4
  • Average mass274.014 Da
  • Monoisotopic mass271.969299 Da
  • ChemSpider ID4246117

More details:

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

4,4,8,8-Tetrachlor-1,5-dimethyltricyclo[5.1.0.03,5]octan [German] [ACD/IUPAC Name]
4,4,8,8-Tetrachloro-1,5-dimethyltricyclo[5.1.0.03,5]octane [ACD/IUPAC Name]
4,4,8,8-Tétrachloro-1,5-diméthyltricyclo[5.1.0.03,5]octane [French] [ACD/IUPAC Name]
Tricyclo[5.1.0.03,5]octane, 4,4,8,8-tetrachloro-1,5-dimethyl- [ACD/Index Name]
4,4,8,8-TETRACHLORO-1,5-DIMETHYLTRICYCLO[5.1.0.0(3,5)]OCTANE
78343-80-3 [RN]
AG-B-97983
AGN-PC-00IIZC
CTK6B3297
MFCD01831619 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-207/12508004 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 316.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 144.6±23.9 °C
Index of Refraction: 1.573
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: 2.94
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 501.24
ACD/KOC (pH 5.5): 2980.53
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 501.24
ACD/KOC (pH 7.4): 2980.53
Polar Surface Area: 0 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 186.7±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0184  (Modified Grain method)
    Subcooled liquid VP: 0.0456 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):  0.02986
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082978 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]:  2.222E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -1.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5642
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0524  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4362  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2369
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8797
 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):  6.08 Pa (0.0456 mm Hg)
  Log Koa (Koawin est  ): 8.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E-007 
       Octanol/air (Koa) model:  2.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-005 
       Mackay model           :  3.95E-005 
       Octanol/air (Koa) model:  0.00217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1447 E-12 cm3/molecule-sec
      Half-Life =     9.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   112.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8102
      Log Koc:  3.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.490E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.474E+016  years  
  Kb Half-Life at pH 7: 1.474E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.497 (BCF = 3.14e+004)
       log Kow used: 6.75 (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:              93.72  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.77  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.293           224          1000       
   Water     0.88            4.32e+003    1000       
   Soil      43.3            8.64e+003    1000       
   Sediment  55.5            3.89e+004    0          
     Persistence Time: 9.58e+003 hr

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