Tetrachlorocyclopropene C3Cl4 structure

C3Cl4 structure
Molecular Formula C3Cl4
Average mass 177.844 Da
Density 1.8±0.1 g/cm3
Boiling Point 132.3±35.0 °C at 760 mmHg
Flash Point 35.9±23.3 °C
Molar Refractivity 32.7±0.4 cm3
Polarizability 13.0±0.5 10-24cm3
Surface Tension 42.0±5.0 dyne/cm
Molar Volume 99.2±5.0 cm3

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

Density: 1.8±0.1 g/cm3
Boiling Point: 132.3±35.0 °C at 760 mmHg
Vapour Pressure: 10.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 35.9±23.3 °C
Index of Refraction: 1.573
Molar Refractivity: 32.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.61
ACD/KOC (pH 5.5): 747.68
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.61
ACD/KOC (pH 7.4): 747.68
Polar Surface Area: 0 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 99.2±5.0 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) = 2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 137.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 2.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.06 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 198.3
 log Kow used: 2.87 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 93.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.23E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.331E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.87 (KowWin est)
 Log Kaw used: -0.879 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.749
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0334
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9013 (months )
 Biowin4 (Primary Survey Model) : 3.0353 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2550
 Biowin6 (MITI Non-Linear Model): 0.0084
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4432
 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): 867 Pa (6.5 mm Hg)
 Log Koa (Koawin est ): 3.749
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.46E-009 
 Octanol/air (Koa) model: 1.38E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.25E-007 
 Mackay model : 2.77E-007 
 Octanol/air (Koa) model: 1.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.8019 E-12 cm3/molecule-sec
 Half-Life = 3.817 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 45.808 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec
 Half-Life = 320.239 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.01E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 179.3
 Log Koc: 2.253 

 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 = 1.513 (BCF = 32.55)
 log Kow used: 2.87 (estimated)

 Volatilization from Water:
 Henry LC: 0.00323 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.603 hours
 Half-Life from Model Lake : 129.3 hours (5.388 days)

 Removal In Wastewater Treatment:
 Total removal: 57.55 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 3.12 percent
 Total to Air: 54.36 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 15.4 90.5 1000 
 Water 29.4 1.44e+003 1000 
 Soil 54.7 2.88e+003 1000 
 Sediment 0.545 1.3e+004 0 
 Persistence Time: 304 hr




 

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