2,2,4,4-Tetrachloropentane C5H8Cl4 structure

Flashcard maker : Robert May

C5H8Cl4 structure
Molecular Formula C5H8Cl4
Average mass 209.929 Da
Density 1.3±0.1 g/cm3
Boiling Point 194.2±8.0 °C at 760 mmHg
Flash Point 65.9±15.8 °C
Molar Refractivity 44.5±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 32.8±3.0 dyne/cm
Molar Volume 156.7±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.3±0.1 g/cm3
Boiling Point: 194.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 65.9±15.8 °C
Index of Refraction: 1.480
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 413.34
ACD/KOC (pH 5.5): 2596.32
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 413.34
ACD/KOC (pH 7.4): 2596.32
Polar Surface Area: 0 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 156.7±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) = 5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 150.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -14.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.088
 log Kow used: 5.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13.793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.52E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.159E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.00 (KowWin est)
 Log Kaw used: -0.842 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.842
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1658
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6183 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.8355 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2774
 Biowin6 (MITI Non-Linear Model): 0.0080
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0242
 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): 476 Pa (3.57 mm Hg)
 Log Koa (Koawin est ): 5.842
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.3E-009 
 Octanol/air (Koa) model: 1.71E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.28E-007 
 Mackay model : 5.04E-007 
 Octanol/air (Koa) model: 1.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1264 E-12 cm3/molecule-sec
 Half-Life = 84.637 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.66E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 393.3
 Log Koc: 2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.437E-007 L/mol-sec
 Kb Half-Life at pH 8: 1.528E+005 years 
 Kb Half-Life at pH 7: 1.528E+006 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.150 (BCF = 1413)
 log Kow used: 5.00 (estimated)

 Volatilization from Water:
 Henry LC: 0.00352 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.719 hours
 Half-Life from Model Lake : 140.2 hours (5.844 days)

 Removal In Wastewater Treatment:
 Total removal: 84.61 percent
 Total biodegradation: 0.51 percent
 Total sludge adsorption: 67.90 percent
 Total to Air: 16.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.38 2.03e+003 1000 
 Water 2.31 4.32e+003 1000 
 Soil 85.1 8.64e+003 1000 
 Sediment 11.2 3.89e+004 0 
 Persistence Time: 4.13e+003 hr




 

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