PCB-153 C12H4Cl6 structure

Flashcard maker : Lily Taylor

Molecular Formula C12H4Cl6
Average mass 360.878 Da
Density 1.6±0.1 g/cm3
Boiling Point 396.2±37.0 °C at 760 mmHg
Flash Point 193.2±23.9 °C
Molar Refractivity 80.2±0.3 cm3
Polarizability 31.8±0.5 10-24cm3
Surface Tension 48.0±3.0 dyne/cm
Molar Volume 226.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      103 °C Jean-Claude Bradley Open Melting Point Dataset 28385
  • Gas Chromatography
    • Retention Index (Kovats):

      2447 (estimated with error: 72) NIST Spectra mainlib_80828, replib_326616
    • Retention Index (Normal Alkane):

      2300.3 (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: 35065271; 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
      2303.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.5 min) ^ 30 C/min -> 180 C ^ 10 C/min -> 275 C (15 min); CAS no: 35065271; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dabrowski, L.; Giergielewicz-Mozajska, H.; Biziuk, M.; Gaca, J.; Namiesnik, J., Some aspects of the analysis of environmental pollutants in sediments using pressurized liquid extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 957, 2002, 59-67.) NIST Spectra nist ri
      2287.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C ^ 8 0C/min -> 120 0C ^ 5 0C/min -> 260 0C ^ 10 0C -> 280 0C (10 min); CAS no: 35065271; Active phase: DB-5; Carrier gas: H2; Data type: Normal alkane RI; Authors: Xue, X.Y.; Zhang, Q.; Liang, X.M.; Oxynos, K.; Kettrup, A.; Lu, P.C., Computer-assisted automatic peak recognition and result evaluation for analysis of chlorinated hydrocarbons in environmental samples, J. Chromatogr. A, 957, 2002, 37-44.) NIST Spectra nist ri
      2263 (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: 35065271; 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
      2305.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 35065271; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      2286.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 35065271; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2283.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 90 0C (4 min) ^ 18 0C/min -> 180 0C (1 min) ^ 0.9 0C/min -> 200 0C (1 min) ^ 1.5 0C/min -> 270 0C (15 min); CAS no: 35065271; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Najam, A.R.; Korver, M.P.; Williams, C.C.; Burse, V.W.; Needham, L.L., Analysis of a mixture of polychlorinated biphenyls and chlorinated pesticides in human serum by column fractionation and dual-column capillary gas chromatography with electron capture detection, J. AOAC Int., 82(1), 1999, 177-185.) NIST Spectra nist ri
      2254.5 (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: 35065271; 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
      2265 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 90 C; End T: 270 C; End time: 5 min; Start time: 3 min; CAS no: 35065271; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Morosini, M.; Ballschmiter, K., 2,4,6-Trichlorophenyl alkyl ethers as retention index markers in capillary gas chromatography with electron-capture and mass spectrometric detection, Anal. Chim. Acta., 286, 1994, 451-456.) NIST Spectra nist ri
      2276.6 (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: 35065271; 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
      2299.7 (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: 35065271; 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
      2299.9 (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: 35065271; 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
      2328 (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: 35065271; 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
      2332 (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: 35065271; 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
      2314 (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: 35065271; 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):

      2325.1 (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: 180 C; End T: 260 C; Start time: 2 min; CAS no: 35065271; Active phase: DB-5; Data type: Linear RI; Authors: Castello, G.; Testini, G., Determination of retention indices of polychlorobiphenyls by using other compounds detectable by electron-capture detection or selected polychlorobiphenyls as the reference series, J. Chromatogr. A, 741, 1996, 241-249.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 396.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 193.2±23.9 °C
Index of Refraction: 1.627
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 74191.59
ACD/KOC (pH 5.5): 106605.61
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 74191.59
ACD/KOC (pH 7.4): 106605.61
Polar Surface Area: 0 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 226.4±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) = 7.62
 Log Kow (Exper. database match) = 7.75
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 396.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 146.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.81E-007 (Modified Grain method)
 VP (exp database): 3.43E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 5.44E-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): 0.001281
 log Kow used: 7.75 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.0035 mg/L (25 deg C)
 Exper. Ref: PATERSON,S ET AL. (1994)
 Water Sol (Exper. database match) = 0.00095 mg/L (24 deg C)
 Exper. Ref: CHIOU,CT ET AL. (1977)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0016469 mg/L
 Wat Sol (Exper. database match) = 0.00
 Exper. Ref: PATERSON,S ET AL. (1994)
 Wat Sol (Exper. database match) = 0.00
 Exper. Ref: CHIOU,CT ET AL. (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.85E-005 atm-m3/mole
 Group Method: 1.62E-004 atm-m3/mole
 Exper Database: 2.30E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.154E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.75 (exp database)
 Log Kaw used: -3.027 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.777
 Log Koa (experimental database): 9.730

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5188
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.1621 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.3350 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2916
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9593
 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): 0.00725 Pa (5.44E-005 mm Hg)
 Log Koa (Exp database): 9.730
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000414 
 Octanol/air (Koa) model: 0.00132 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0147 
 Mackay model : 0.032 
 Octanol/air (Koa) model: 0.0954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1640 E-12 cm3/molecule-sec
 Half-Life = 65.219 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0234 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.225E+005
 Log Koc: 5.088 

 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 = 4.403 (BCF = 2.526e+004)
 log Kow used: 7.75 (expkow database)

 Volatilization from Water:
 Henry LC: 2.3E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 50.3 hours (2.096 days)
 Half-Life from Model Lake : 708 hours (29.5 days)

 Removal In Wastewater Treatment:
 Total removal: 94.00 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.22 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 0.21 1.57e+003 1000 
 Water 0.731 4.32e+003 1000 
 Soil 42.1 8.64e+003 1000 
 Sediment 56.9 3.89e+004 0 
 Persistence Time: 1.17e+004 hr




 

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