2,3,5,6-TETRACHLOROTOLUENE C7H4Cl4 structure

Flashcard maker : Lily Taylor

C7H4Cl4 structure
Molecular Formula C7H4Cl4
Average mass 229.919 Da
Density 1.5±0.1 g/cm3
Boiling Point 273.0±35.0 °C at 760 mmHg
Flash Point 122.7±23.3 °C
Molar Refractivity 50.7±0.3 cm3
Polarizability 20.1±0.5 10-24cm3
Surface Tension 41.0±3.0 dyne/cm
Molar Volume 153.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      93.5 °C Jean-Claude Bradley Open Melting Point Dataset 18712

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

Density: 1.5±0.1 g/cm3
Boiling Point: 273.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 122.7±23.3 °C
Index of Refraction: 1.574
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2570.59
ACD/KOC (pH 5.5): 9605.01
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2570.59
ACD/KOC (pH 7.4): 9605.01
Polar Surface Area: 0 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 153.5±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) = 5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 255.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 54.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00438 (Modified Grain method)
 MP (exp database): 93.5 deg C
 Subcooled liquid VP: 0.0201 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.296
 log Kow used: 5.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.0076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.79E-003 atm-m3/mole
 Group Method: 3.01E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.022E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.12 (KowWin est)
 Log Kaw used: -1.136 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.256
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0369
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7898 (months )
 Biowin4 (Primary Survey Model) : 2.7861 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1025
 Biowin6 (MITI Non-Linear Model): 0.0103
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2402
 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): 2.68 Pa (0.0201 mm Hg)
 Log Koa (Koawin est ): 6.256
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-006 
 Octanol/air (Koa) model: 4.43E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.04E-005 
 Mackay model : 8.95E-005 
 Octanol/air (Koa) model: 3.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3507 E-12 cm3/molecule-sec
 Half-Life = 30.496 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2002
 Log Koc: 3.302 

 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 = 3.241 (BCF = 1742)
 log Kow used: 5.12 (estimated)

 Volatilization from Water:
 Henry LC: 0.00301 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.842 hours
 Half-Life from Model Lake : 147.2 hours (6.135 days)

 Removal In Wastewater Treatment:
 Total removal: 85.71 percent
 Total biodegradation: 0.57 percent
 Total sludge adsorption: 73.10 percent
 Total to Air: 12.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.66 732 1000 
 Water 4.76 1.44e+003 1000 
 Soil 73.8 2.88e+003 1000 
 Sediment 18.8 1.3e+004 0 
 Persistence Time: 1.81e+003 hr




 

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