1,1,2,2-Tetrachloropropane C3H4Cl4 structure

C3H4Cl4 structure
Molecular Formula C3H4Cl4
Average mass 181.876 Da
Density 1.5±0.1 g/cm3
Boiling Point 153.9±8.0 °C at 760 mmHg
Flash Point 45.9±15.8 °C
Molar Refractivity 35.3±0.3 cm3
Polarizability 14.0±0.5 10-24cm3
Surface Tension 33.2±3.0 dyne/cm
Molar Volume 124.0±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      895 (estimated with error: 72) NIST Spectra mainlib_7519
    • Retention Index (Normal Alkane):

      1025.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Description: 6 min at 35 0C; 35 – 100 0C at 5 deg/min; 100 – 250 0C at 10 deg/min; hold 15 min at 250 0C; CAS no: 13116604; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Rosenberg, C.; Aalto, T.; Tornaeus, J.; Hesso, A.; Jappinen, P.; Vainio, H., Identification by capillary gas chromatography-mass spectrometry of volatile organohalogen compounds formed during bleaching of kraft pulp, J. Chromatogr., 552, 1991, 265-272.) 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: 153.9±8.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 45.9±15.8 °C
Index of Refraction: 1.481
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.53
ACD/KOC (pH 5.5): 882.47
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.53
ACD/KOC (pH 7.4): 882.47
Polar Surface Area: 0 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 124.0±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) = 3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 139.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): -37.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.49 (Mean VP of Antoine & Grain methods)
 BP (exp database): 153 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 74.15
 log Kow used: 3.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 287.58 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: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.126E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.35 (KowWin est)
 Log Kaw used: -1.087 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.437
 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) : 0.1928
 Biowin6 (MITI Non-Linear Model): 0.0069
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1978
 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): 424 Pa (3.18 mm Hg)
 Log Koa (Koawin est ): 4.437
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.08E-009 
 Octanol/air (Koa) model: 6.71E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.56E-007 
 Mackay model : 5.66E-007 
 Octanol/air (Koa) model: 5.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1040 E-12 cm3/molecule-sec
 Half-Life = 102.812 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.11E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 154.4
 Log Koc: 2.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.469E+000 L/mol-sec
 Kb Half-Life at pH 8: 5.462 days 
 Kb Half-Life at pH 7: 54.621 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.880 (BCF = 75.88)
 log Kow used: 3.35 (estimated)

 Volatilization from Water:
 Henry LC: 0.002 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.771 hours
 Half-Life from Model Lake : 132.4 hours (5.517 days)

 Removal In Wastewater Treatment:
 Total removal: 48.86 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 7.79 percent
 Total to Air: 40.97 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10 2.47e+003 1000 
 Water 13 1.44e+003 1000 
 Soil 76.2 2.88e+003 1000 
 Sediment 0.769 1.3e+004 0 
 Persistence Time: 710 hr


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