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Inherent Properties, Identifiers and References
ChemSpider ID: 21374351
Empirical Formula: C12H8Cl6O
Molecular Weight: 380.9093
Nominal Mass: 378 Da
Average Mass: 380.9093 Da
Monoisotopic Mass: 377.870631 Da
Quick Links: Permalink Similar Isomers
Systematic Name:
SMILES: Cl/C1=C(\Cl)[C@@]4(Cl)C(Cl)(Cl)[C@]1(Cl)[C@@H]5C3CC([C@@H]2O[C@@H​]23)[C@H]45
InChI: InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15​)12(11,17)18/h2-7H,1H2/t2?,3?,4-,5+,6-,7+,10+,11-
InChIKey: DFBKLUNHFCTMDC-IORDXFQYBJ
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2,7:3,6-D​imethanon​aphth(2,3​-b)oxiren​e, 3,4,5,​6,9,9-hex​achloro-1​a,2,2a,3,​6,6a,7,7a​-octahydr​o-, (1aal​pha,2beta​,2aalpha,​3beta,6be​ta,6aalph​a,7beta,7​aalpha)-

(Details...) Predicted Properties
LogP: ACD/LogP: 4.88
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 4.88 ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 1 #H bond donors: 0
#Freely Rotating Bonds: 0 Polar Surface Area: 12.53 Å2
Index of Refraction: 1.676 Molar Refractivity: 77.48 cm3
Molar Volume: 205.9 cm3 Polarizability: 30.71 10-24cm3
Surface Tension: 60.2 dyne/cm Density: 1.84 g/cm3
Flash Point: 155.3 °C Enthalpy of Vaporization: 64.34 kJ/mol
Boiling Point: 416.2 °C at 760 mmHg Vapour Pressure: 9.43E-07 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.45
    Log Kow (Exper. database match) =  5.40
       Exper. Ref:  DeBruijn,J et al. (1989)
    Log Kow (Exper. database match) =  5.20
       Exper. Ref:  DeBruijn,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-006  (Modified Grain method)
    MP  (exp database):  226-230 deg C
    BP  (exp database):  330 deg C
    VP  (exp database):  3.00E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 0.000292 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1455
       log Kow used: 5.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.195 mg/L (25 deg C)
        Exper. Ref:  BIGGAR,JW & RIGGS,RI (1974)
     Water Sol (Exper. database match) =  0.25 mg/L (25 deg C)
        Exper. Ref:  BIGGAR,JW & RIGGS,RI (1974)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022128 mg/L
    Wat Sol (Exper. database match) =  0.20
       Exper. Ref:  BIGGAR,JW & RIGGS,RI (1974)
    Wat Sol (Exper. database match) =  0.25
       Exper. Ref:  BIGGAR,JW & RIGGS,RI (1974)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.00E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.438E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (exp database)
  Log Kaw used:  -3.585  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.785
      Log Koa (experimental database):  8.130

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0013
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6733  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2245  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3951
 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):  0.0389 Pa (0.000292 mm Hg)
  Log Koa (Exp database): 8.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-005 
       Octanol/air (Koa) model:  3.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00278 
       Mackay model           :  0.00613 
       Octanol/air (Koa) model:  0.00264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2008 E-12 cm3/molecule-sec
      Half-Life =     1.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.950 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): 0.00445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.06E+004
      Log Koc:  4.025 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.713E-002  L/mol-sec
  Ka Half-Life at pH 7:      12.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.304 (BCF = 2014)
       log Kow used: 5.20 (expkow database)

 Volatilization from Water:
    Henry LC:  1E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      116.3  hours   (4.844 days)
    Half-Life from Model Lake :       1432  hours   (59.66 days)

 Removal In Wastewater Treatment:
    Total removal:              83.13  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.35  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           27.8         1000       
   Water     3.61            4.32e+003    1000       
   Soil      69.2            8.64e+003    1000       
   Sediment  27              3.89e+004    0          
     Persistence Time: 6.15e+003 hr