1,1,1,3-Tetrachloropropane C3H4Cl4 structure

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C3H4Cl4 structure
Molecular Formula C3H4Cl4
Average mass 181.876 Da
Density 1.5±0.1 g/cm3
Boiling Point 161.3±8.0 °C at 760 mmHg
Flash Point 51.4±15.8 °C
Molar Refractivity 35.3±0.3 cm3
Polarizability 14.0±0.5 10-24cm3
Surface Tension 34.8±3.0 dyne/cm
Molar Volume 123.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -35 °C SynQuest
      -35 °C TCI T2426
      -35 °C SynQuest 52154, 1100-5-33
      -35 °C LabNetwork LN00224041
    • Experimental Boiling Point:

      159 °C / 760 mmHg SynQuest 52154, 1100-5-33
      159 °C LabNetwork LN00224041
    • Experimental Gravity:

      20 g/mL SynQuest 1100-5-33
      1.47 g/mL SynQuest 1100-5-33
    • Experimental Refraction Index:

      1.48 SynQuest 52154, 1100-5-33
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -35 °C TCI
      -35 °C TCI T2426
  • Miscellaneous
    • Safety:

      Flammable/Harmful/Irritant SynQuest 1100-5-33
      Irritant/Flammable SynQuest 1100-5-33, 52154
      R18,R36/37/38 SynQuest 1100-5-33, 52154
      S16,S23,S24/25,S33,S36/37/39,S45 SynQuest 1100-5-33, 52154
  • Gas Chromatography
    • Retention Index (Kovats):

      932 (estimated with error: 72) NIST Spectra mainlib_22212, replib_7520
    • Retention Index (Normal Alkane):

      921 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; CAS no: 1070786; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1070786; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 161.3±8.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 51.4±15.8 °C
Index of Refraction: 1.483
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.20
ACD/KOC (pH 5.5): 1141.90
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.20
ACD/KOC (pH 7.4): 1141.90
Polar Surface Area: 0 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 123.6±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) = 3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 152.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): -26.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.89 (Mean VP of Antoine & Grain methods)
 BP (exp database): 157 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 64.17
 log Kow used: 3.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 171.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.00E-003 atm-m3/mole
 Group Method: 4.88E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.078E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.42 (KowWin est)
 Log Kaw used: -1.087 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.507
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0315
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8924 (months )
 Biowin4 (Primary Survey Model) : 3.0295 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3419
 Biowin6 (MITI Non-Linear Model): 0.0176
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4952
 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): 352 Pa (2.64 mm Hg)
 Log Koa (Koawin est ): 4.507
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.52E-009 
 Octanol/air (Koa) model: 7.89E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.08E-007 
 Mackay model : 6.82E-007 
 Octanol/air (Koa) model: 6.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4598 E-12 cm3/molecule-sec
 Half-Life = 23.265 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.95E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 178.2
 Log Koc: 2.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.491E-008 L/mol-sec
 Kb Half-Life at pH 8: 1.473E+006 years 
 Kb Half-Life at pH 7: 1.473E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.937 (BCF = 86.44)
 log Kow used: 3.42 (estimated)

 Volatilization from Water:
 Henry LC: 0.000488 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.994 hours
 Half-Life from Model Lake : 145.7 hours (6.073 days)

 Removal In Wastewater Treatment:
 Total removal: 26.35 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 10.23 percent
 Total to Air: 15.97 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.39 558 1000 
 Water 9.38 1.44e+003 1000 
 Soil 85.6 2.88e+003 1000 
 Sediment 0.66 1.3e+004 0 
 Persistence Time: 1.19e+003 hr




 

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