1,2,3,4-Tetrachlorobutane C4H6Cl4 structure – Flashcards

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C4H6Cl4 structure
Molecular Formula C4H6Cl4
Average mass 195.902 Da
Density 1.4±0.1 g/cm3
Boiling Point 212.6±8.0 °C at 760 mmHg
Flash Point 84.3±15.8 °C
Molar Refractivity 39.9±0.3 cm3
Polarizability 15.8±0.5 10-24cm3
Surface Tension 33.9±3.0 dyne/cm
Molar Volume 140.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1151 (estimated with error: 72) NIST Spectra mainlib_8568, mainlib_238571, replib_22397

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

Density: 1.4±0.1 g/cm3
Boiling Point: 212.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 84.3±15.8 °C
Index of Refraction: 1.478
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.43
ACD/KOC (pH 5.5): 671.04
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.43
ACD/KOC (pH 7.4): 671.04
Polar Surface Area: 0 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 140.9±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) = 3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 213.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): -18.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.18 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 89.24
 log Kow used: 3.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 182.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.65E-003 atm-m3/mole
 Group Method: 2.34E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.199E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.17 (KowWin est)
 Log Kaw used: -0.965 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.135
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2087
 Biowin2 (Non-Linear Model) : 0.0008
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0735 (months )
 Biowin4 (Primary Survey Model) : 3.1627 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1312
 Biowin6 (MITI Non-Linear Model): 0.0065
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4977
 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): 22.1 Pa (0.166 mm Hg)
 Log Koa (Koawin est ): 4.135
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.36E-007 
 Octanol/air (Koa) model: 3.35E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.9E-006 
 Mackay model : 1.08E-005 
 Octanol/air (Koa) model: 2.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4466 E-12 cm3/molecule-sec
 Half-Life = 23.948 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.87E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 398.9
 Log Koc: 2.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.626E-007 L/mol-sec
 Kb Half-Life at pH 8: 2.880E+004 years 
 Kb Half-Life at pH 7: 2.880E+005 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.745 (BCF = 55.54)
 log Kow used: 3.17 (estimated)

 Volatilization from Water:
 Henry LC: 2.34E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3503 hours (146 days)
 Half-Life from Model Lake : 3.834E+004 hours (1597 days)

 Removal In Wastewater Treatment:
 Total removal: 7.44 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.29 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.69 575 1000 
 Water 12.2 1.44e+003 1000 
 Soil 86.7 2.88e+003 1000 
 Sediment 0.459 1.3e+004 0 
 Persistence Time: 2.14e+003 hr


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