PCB No 105

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  117 °C Jean-Claude Bradley Open Melting Point Dataset 28380

Miscellaneous

Toxicity:

Gas Chromatography

Retention Index (Kovats):

2267 (estimated with error: 72) NIST Spectra mainlib_326654, replib_53299

Retention Index (Normal Alkane):

2257.7 (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: 32598144; 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

2273.2 (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: 32598144; 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

2290 (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: 32598144; 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

2261.1 (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: 32598144; 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

2333.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 100 C; End T: 240 C; CAS no: 32598144; Active phase: SE-54; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Castello, G.; Testini, G., Gas chromatographic retention index system for polychlorinated biphenyls: Possibilities and limitations, J. Chromatogr. A, 787, 1997, 215-225.) NIST Spectra nist ri

2309.2 (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: 32598144; 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

2302.5 (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: 32598144; 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

2319 (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: 32598144; 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

2302 (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: 32598144; 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

2303 (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: 32598144; 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):

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

Density:	1.5±0.1 g/cm³
Boiling Point:	392.2±37.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization:	61.7±3.0 kJ/mol
Flash Point:	193.6±23.9 °C
Index of Refraction:	1.620
Molar Refractivity:	75.3±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	1

ACD/LogP:	6.36
ACD/LogD (pH 5.5):	6.39
ACD/BCF (pH 5.5):	42070.59
ACD/KOC (pH 5.5):	71027.59
ACD/LogD (pH 7.4):	6.39
ACD/BCF (pH 7.4):	42070.59
ACD/KOC (pH 7.4):	71027.59
Polar Surface Area:	0 Å²
Polarizability:	29.9±0.5 10^-24cm³
Surface Tension:	46.5±3.0 dyne/cm
Molar Volume:	214.5±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) =  6.98
    Log Kow (Exper. database match) =  6.79
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-006  (Modified Grain method)
    BP  (exp database):  365-390 deg C
    VP  (exp database):  6.53E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 7.92E-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):  0.01364
       log Kow used: 6.79 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0034 mg/L (25 deg C)
        Exper. Ref:  OZRETICH,RJ ET AL. (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073282 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  OZRETICH,RJ ET AL. (1995)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-005  atm-m3/mole
   Group Method:   1.90E-004  atm-m3/mole
   Exper Database: 2.83E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (exp database)
  Log Kaw used:  -1.472  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.262
      Log Koa (experimental database):  10.000

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3200
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4448  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5501  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1871
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6524
 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):  0.0106 Pa (7.92E-005 mm Hg)
  Log Koa (Exp database): 10.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.00245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3348 E-12 cm3/molecule-sec
      Half-Life =    31.947 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.564E+004
      Log Koc:  4.879 

 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 = 5.148 (BCF = 1.407e+005)
       log Kow used: 6.79 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000283 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.582  hours
    Half-Life from Model Lake :      212.4  hours   (8.849 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.302           767          1000       
   Water     0.875           4.32e+003    1000       
   Soil      42.6            8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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More details:

Experimental Melting Point:

Toxicity:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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