ChemSpider 2D Image | PCB No 209 | C12Cl10

PCB No 209

  • Molecular FormulaC12Cl10
  • Average mass498.658 Da
  • Monoisotopic mass493.688538 Da
  • ChemSpider ID15484

More details:

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

1,1'-Biphenyl, 2,2',3,3',4,4',5,5',6,6'-decachloro- [ACD/Index Name]
2,2',3,3',4,4',5,5',6,6'-PCB
2051-24-3 [RN]
205-563-8 [EINECS]
2065289 [Beilstein]
218-115-1 [EINECS]
Decachlorbiphenyl [German] [ACD/IUPAC Name]
Decachlorobiphenyl [ACD/IUPAC Name]
Décachlorobiphényle [French] [ACD/IUPAC Name]
MFCD00055243
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N8AL7T0ATT [DBID]
33890_RIEDEL [DBID]
35587_RIEDEL [DBID]
442537_SUPELCO [DBID]
48318_SUPELCO [DBID]
AI3-16253 [DBID]
C14368 [DBID]
CHEBI:34666 [DBID]
PCB 209 [DBID]
UNII:N8AL7T0ATT [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0598

    • Chemical Class:

      A polychlorobiphenyl that is biphenyl in which all of the hydrogens are replaced by chlorines. ChEBI CHEBI:34666
  • Gas Chromatography

    • Retention Index (Kovats):

      3166 (estimated with error: 72) NIST Spectra mainlib_80797, replib_261777, replib_334790

    • Retention Index (Lee):

      460.183 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 300 C; End time: 10 min; Start time: 1 min; CAS no: 2051243; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Tong, H.Y.; Shore, D.L.; Karasek, F.W.; Helland, P.; Jellum, E., Identification of organic compounds obtained from incineration of municipal waste by high-performance liquid chromatographic fractionation and gas chromatography-mass spectrometry, J. Chromatogr., 285, 1984, 423-441.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2817.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 2051243; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2784 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) => 15C/min =>180C(10min) => 5C/min =>280C(10min); CAS no: 2051243; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Popp, P.; Keil, P.; Montero, L.; Ruckert, M., Optimized method for the determination of 25 polychlorinated biphenyls in water samples using stir bar sorptive extraction followed by thermodesorption-gas chromatography/mass spectrometry, J. Chromatogr. A, 1071, 2005, 155-162.) NIST Spectra nist ri
      2833.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 180 C; End T: 280 C; End time: 80 min; Start time: 22 min; CAS no: 2051243; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhang, Q.; Liang, X.; Chen, J.; Lu, P.; Yediler, A.; Kettrup, A., Correct identification of polychlorinated biphenyls in temperature-programmed GC with ECD detection, Anal. Bioanal. Chem., 374, 2002, 93-102.) NIST Spectra nist ri
      2793.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 2051243; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2794.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 75 0C (2 min) ^ 15 0C/min -> 150 0C ^ 1.2 0C/min -> 300 0C; CAS no: 2051243; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2794.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 80 0C (2 min) ^ 20 0C/min -> 220 0C 91 min) ^ 5 0C/min -> 280 0C (6 min); CAS no: 2051243; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: LeBel, G.L.; Williams, D.T., Determination of halogenated contaminants in human adipose tissue, J. Ass. Offic. Anal. Chem, 69(3), 1986, 451-458.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 466.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 232.7±24.7 °C
Index of Refraction: 1.648
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.10
ACD/LogD (pH 5.5): 8.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 784002.81
ACD/LogD (pH 7.4): 8.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 784002.81
Polar Surface Area: 0 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 274.2±3.0 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) =  10.20
    Log Kow (Exper. database match) =  8.27
       Exper. Ref:  DeBruijn,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    MP  (exp database):  305.8 deg C
    VP  (exp database):  1.06E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 6.35E-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):  6.324e-005
       log Kow used: 8.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.43e-006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8862e-006 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-005  atm-m3/mole
   Group Method:   8.48E-005  atm-m3/mole
   Exper Database: 9.40E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.27  (exp database)
  Log Kaw used:  -0.415  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3141
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.0312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.4749  (recalcitrant)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7097
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1866
 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):  0.00847 Pa (6.35E-005 mm Hg)
  Log Koa (Koawin est  ): 8.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000354 
       Octanol/air (Koa) model:  0.000119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.00942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0182 E-12 cm3/molecule-sec
      Half-Life =   588.560 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.94E+005
      Log Koc:  5.997 

 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 = 3.690 (BCF = 4899)
       log Kow used: 8.27 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0094 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.418  hours
    Half-Life from Model Lake :      213.6  hours   (8.901 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0606          1.41e+004    1000       
   Water     0.619           4.32e+003    1000       
   Soil      50.2            8.64e+003    1000       
   Sediment  49.1            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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