2,4′-PCB C12H8Cl2 structure

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Molecular Formula C12H8Cl2
Average mass 223.098 Da
Density 1.2±0.1 g/cm3
Boiling Point 303.3±17.0 °C at 760 mmHg
Flash Point 133.6±14.5 °C
Molar Refractivity 60.6±0.3 cm3
Polarizability 24.0±0.5 10-24cm3
Surface Tension 41.1±3.0 dyne/cm
Molar Volume 178.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      44 °C Jean-Claude Bradley Open Melting Point Dataset 28396
  • Gas Chromatography
    • Retention Index (Kovats):

      1727 (estimated with error: 72) NIST Spectra mainlib_80780, replib_326725
      1700 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 34883437; Active phase: OV-101; Substrate: Chromosorb W HP (80-100 mesh); Data type: Kovats RI; Authors: Albro, P.W.; Haseman, J.K.; Clemmer, T.A.; Corbett, B.J., Identification of the Individual Polychlorinated Biphenyls in a Mixture by Gas-Liquid Chromatography, J. Chromatogr., 136, 1977, 147-153.) NIST Spectra nist ri
      1665 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 27 m; Column type: Capillary; Start T: 150 C; CAS no: 34883437; Active phase: OV-101; Data type: Kovats RI; Authors: Zell, M.; Neu, H.J.; Ballschmiter, K., Identifizierung der PCB-Komponenten durch retentionsindexvergleich nach kapillar-gaschromatographie, Chemosphere, 2/3, 1977, 69-76.) NIST Spectra nist ri
      1700.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 34883437; Active phase: OV-101; Data type: Kovats RI; Authors: Krupcik, J.; Leclercq, P.A.; Simova, A.; Suchanek, P.; Collak, M.; Hrivnak, J., Possibilities and limitations of capillary gas chromatography and mass spectrometry in the analysis of polychlorinated biphenyls, J. Chromatogr., 119, 1976, 271-283.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1654 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 130 C; End T: 280 C; CAS no: 34883437; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nakano, T.; Tsuji, M.; Okuno, T., Analytical methods for PCB using GC/ECD and GC/MS with capillary column, Report of the Environmental Science Institute of Hyoho Prefecture, 19, 1987, 57-62.) NIST Spectra nist ri
      1704 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 3 min; CAS no: 34883437; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 1025, 2004, 227-236.) NIST Spectra nist ri
      1681.8 (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: 34883437; 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
      1688.2 (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: 34883437; 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
      1667 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 10 0C/min (6 min) ^ 2 0C/min -; 250 0C; CAS no: 34883437; Active phase: Apolane; Carrier gas: He; Data type: Normal alkane RI; Authors: Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E., Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis, J. Chromatogr. Sci., 23, 1985, 509-515.) NIST Spectra nist ri
      1669 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 10 0C/min (6 min) ^ 2 0C/min -; 250 0C; CAS no: 34883437; Active phase: Apolane; Carrier gas: He; Data type: Normal alkane RI; Authors: Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E., Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis, J. Chromatogr. Sci., 23, 1985, 509-515.) NIST Spectra nist ri
      1738 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 40 m; Column type: Capillary; Start T: 180 C; CAS no: 34883437; Active phase: Apiezon L; Carrier gas: H2; Data type: Normal alkane RI; Authors: Ballschmiter, K.; Zell, M., Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography, Fresenius Z. Anal. Chem., 302, 1980, 20-31.) NIST Spectra nist ri
    • Retention Index (Linear):

      1660 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.21 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 210 C; CAS no: 34883437; Active phase: Methyl Silicone; Carrier gas: He; Data type: Linear RI; Authors: Kozloski, R.P., Polychlorinated biphenyl retention time standards obtained by chemical dechlorination of polychlorinated biphenyl isomers, J. Chromatogr., 318, 1985, 211-219.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 303.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 133.6±14.5 °C
Index of Refraction: 1.594
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4346.84
ACD/KOC (pH 5.5): 13989.36
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4346.84
ACD/KOC (pH 7.4): 13989.36
Polar Surface Area: 0 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 178.6±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) = 5.05
 Log Kow (Exper. database match) = 5.09
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 320.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 81.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000191 (Modified Grain method)
 VP (exp database): 2.09E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00756 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): 1.491
 log Kow used: 5.09 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.17 mg/L (25 deg C)
 Exper. Ref: CHIOU,CT ET AL. (1983)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.59619 mg/L
 Wat Sol (Exper. database match) = 1.17
 Exper. Ref: CHIOU,CT ET AL. (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.27E-004 atm-m3/mole
 Group Method: 3.08E-004 atm-m3/mole
 Exper Database: 2.30E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.760E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.09 (exp database)
 Log Kaw used: -2.027 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.117
 Log Koa (experimental database): 7.400

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2765
 Biowin2 (Non-Linear Model) : 0.0149
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2929 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1952 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1265
 Biowin6 (MITI Non-Linear Model): 0.0325
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7319
 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): 1.01 Pa (0.00756 mm Hg)
 Log Koa (Exp database): 7.400
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.98E-006 
 Octanol/air (Koa) model: 6.17E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000107 
 Mackay model : 0.000238 
 Octanol/air (Koa) model: 0.000493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.7269 E-12 cm3/molecule-sec
 Half-Life = 6.194 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 74.325 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.674E+004
 Log Koc: 4.224 

 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 = 3.839 (BCF = 6907)
 log Kow used: 5.09 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00023 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.326 hours
 Half-Life from Model Lake : 183.3 hours (7.64 days)

 Removal In Wastewater Treatment:
 Total removal: 80.95 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 78.72 percent
 Total to Air: 1.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.32 149 1000 
 Water 8.23 900 1000 
 Soil 66.6 1.8e+003 1000 
 Sediment 22.8 8.1e+003 0 
 Persistence Time: 1.3e+003 hr




 

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