Home Page Flashcards 2,2',4,4'-PCB C12H6Cl4 structure - Flashcards

2,2′,4,4′-PCB C12H6Cl4 structure – Flashcards

Flashcard maker : Robert May

Contents

Experimental Boiling Point:
Experimental Vapor Pressure:
Experimental Freezing Point:
Experimental Solubility:
Appearance:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₂H₆Cl₄
Average mass	291.988 Da
Density	1.4±0.1 g/cm³
Boiling Point	342.7±37.0 °C at 760 mmHg
Flash Point	160.3±23.9 °C
Molar Refractivity	70.4±0.3 cm³
Polarizability	27.9±0.5 10^-24cm³
Surface Tension	44.9±3.0 dyne/cm
Molar Volume	202.5±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  617-691 F (325-366.1111 °C)
  NIOSH TQ1356000
- Experimental Vapor Pressure:
  
  0.001 mmHg NIOSH TQ1356000
- Experimental Freezing Point:
  
  -2 F (-18.8889 °C)
  NIOSH TQ1356000
- Experimental Solubility:
  
  Insoluble NIOSH TQ1356000
Miscellaneous
- Appearance:
  
  Colorless to light-colored, viscous liquid with a mild, hydrocarbon odor. NIOSH TQ1356000
- First-Aid:
  
  Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TQ1356000
- Exposure Routes:
  
  inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TQ1356000
- Symptoms:
  
  Irritation eyes; chloracne; liver damage; reproductive effects; [potential occupational carcinogen] NIOSH TQ1356000
- Target Organs:
  
  Skin, eyes, liver, reproductive system Cancer Site [in animals: tumors of the pituitary gland & liver, leukemia] NIOSH TQ1356000
- Incompatibility:
  
  Strong oxidizers NIOSH TQ1356000
- Personal Protection:
  
  Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH TQ1356000
- Exposure Limits:
  
  NIOSH REL*: Ca TWA 0.001 mg/m 3 See Appendix A [*Note: The REL also applies to other PCBs.] OSHA PEL : TWA 1 mg/m 3 [skin] NIOSH TQ1356000

Gas Chromatography

Retention Index (Kovats):

2087 (estimated with error: 72) NIST Spectra mainlib_291883, replib_372374, replib_334702, replib_80795

1937.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 2437798; 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

1917.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 180 C; CAS no: 2437798; 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

1927.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 190 C; CAS no: 2437798; 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

1937.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 2437798; 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):

1930.8 (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: 2437798; 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

1936.7 (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: 2437798; 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

1953.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 2437798; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

1935.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 50 m; Column type: Capillary; Description: 90 0C (3) ^ 30 0C/min -> 215 0C (40) ^ 5 0C/min -> 270 0C (22); CAS no: 2437798; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: de Boer, J.; Dao, Q.T.; van Dortmond, R., Retention times of fifty one chlorobiphenyl congeners on seven narrow bore capillary columns coated with different stationary phases, J. Hi. Res. Chromatogr., 15, 1992, 249-255.) NIST Spectra nist ri

1944.3 (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: 1 K/min; Start T: 70 C; End T: 255 C; CAS no: 2437798; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schwartz, T.F.; Stalling, D.L., Chemometric comparison of polychlorinated biphenyl residues and toxicologically active polychlorinated biphenyl congeners in the eggs of Forster’s terns (Sterna fosteri), Arch. Environ. Contam. Toxicol., 20, 1991, 183-199.) NIST Spectra nist ri

1951 (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: 2437798; 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

1986 (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: 2437798; 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):

1913.6 (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: 2437798; 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

1914 (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: 2437798; 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:	1.4±0.1 g/cm³
Boiling Point:	342.7±37.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	56.3±3.0 kJ/mol
Flash Point:	160.3±23.9 °C
Index of Refraction:	1.612
Molar Refractivity:	70.4±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	1

ACD/LogP:	6.10
ACD/LogD (pH 5.5):	5.94
ACD/BCF (pH 5.5):	19319.74
ACD/KOC (pH 5.5):	40691.73
ACD/LogD (pH 7.4):	5.94
ACD/BCF (pH 7.4):	19319.74
ACD/KOC (pH 7.4):	40691.73
Polar Surface Area:	0 Å²
Polarizability:	27.9±0.5 10^-24cm³
Surface Tension:	44.9±3.0 dyne/cm
Molar Volume:	202.5±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) = 6.34
 Log Kow (Exper. database match) = 6.29
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 359.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.45E-006 (Modified Grain method)
 VP (exp database): 8.63E-05 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000792 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): 0.05808
 log Kow used: 6.29 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.7 mg/L (25 deg C)
 Exper. Ref: GRIFFIN,RA & CHOU,SFJ (1981)
 Water Sol (Exper. database match) = 0.0541 mg/L (22 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 0.277 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.032245 mg/L
 Wat Sol (Exper. database match) = 0.70
 Exper. Ref: GRIFFIN,RA & CHOU,SFJ (1981)
 Wat Sol (Exper. database match) = 0.05
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 0.28
 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 : 1.25E-004 atm-m3/mole
 Group Method: 2.23E-004 atm-m3/mole
 Exper Database: 1.90E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.590E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.29 (exp database)
 Log Kaw used: -1.853 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.143
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1211
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7275 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7651 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0825
 Biowin6 (MITI Non-Linear Model): 0.0023
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3456
 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): 0.106 Pa (0.000792 mm Hg)
 Log Koa (Koawin est ): 8.143
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.84E-005 
 Octanol/air (Koa) model: 3.41E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00103 
 Mackay model : 0.00227 
 Octanol/air (Koa) model: 0.00272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8134 E-12 cm3/molecule-sec
 Half-Life = 13.150 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.482E+004
 Log Koc: 4.651 

 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 = 4.763 (BCF = 5.798e+004)
 log Kow used: 6.29 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00019 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 7.009 hours
 Half-Life from Model Lake : 219.7 hours (9.156 days)

 Removal In Wastewater Treatment:
 Total removal: 93.08 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.21 percent
 Total to Air: 0.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.317 257 1000 
 Water 1.14 4.32e+003 1000 
 Soil 47.3 8.64e+003 1000 
 Sediment 51.2 3.89e+004 0 
 Persistence Time: 9.02e+003 hr

Click to predict properties on the Chemicalize site

2,2′,4,4′-PCB C12H6Cl4 structure – Flashcards

Experimental Boiling Point:

Experimental Vapor Pressure:

Experimental Freezing Point:

Experimental Solubility:

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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