ChemSpider 2D Image | 1,9,10,11,11,12-Hexachlorohexacyclo[5.4.1.0~2,6~.0~3,10~.0~4,8~.0~9,12~]dodecan-7-ol | C12H8Cl6O

1,9,10,11,11,12-Hexachlorohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-7-ol

  • Molecular FormulaC12H8Cl6O
  • Average mass380.909 Da
  • Monoisotopic mass377.870636 Da
  • ChemSpider ID367013

More details:

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

1,9,10,11,11,12-Hexachlorhexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-7-ol [German] [ACD/IUPAC Name]
1,9,10,11,11,12-Hexachlorohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-7-ol [ACD/IUPAC Name]
1,9,10,11,11,12-Hexachlorohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodécan-7-ol [French] [ACD/IUPAC Name]
33058-12-7 [RN]

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

NCIOpen2_007890 [DBID]
NSC122237 [DBID]
NSC59452 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 447.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.5±6.0 kJ/mol
Flash Point: 224.6±28.7 °C
Index of Refraction: 1.750
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 65.86
ACD/KOC (pH 5.5): 697.18
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.45
ACD/KOC (pH 7.4): 692.86
Polar Surface Area: 20 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 77.4±5.0 dyne/cm
Molar Volume: 186.0±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  5.817
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.953E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -7.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2057
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.0456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.7739  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1028
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0340
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.0586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1812 E-12 cm3/molecule-sec
      Half-Life =     0.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4713
      Log Koc:  3.673 

 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 = 2.320 (BCF = 208.8)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+006  hours   (5.582E+004 days)
    Half-Life from Model Lake : 1.461E+007  hours   (6.089E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00154         19.5         1000       
   Water     4.16            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.44            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

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