1,1-dichloroethylene C2HCl2 structure

Flashcard maker : Lily Taylor

C2HCl2 structure
Molecular Formula C2HCl2
Average mass Da
Boiling Point 43.7±13.0 °C at 760 mmHg
Flash Point -10.7±13.8 °C
Molar Refractivity
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Boiling Point: 43.7±13.0 °C at 760 mmHg
Vapour Pressure: 386.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.6±3.0 kJ/mol
Flash Point: -10.7±13.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.57
ACD/KOC (pH 5.5): 323.92
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.57
ACD/KOC (pH 7.4): 323.92
Polar Surface Area: 0 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.12
 Log Kow (Exper. database match) = 2.13
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 36.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): -104.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 601 (Mean VP of Antoine & Grain methods)
 MP (exp database): -122.5 deg C
 BP (exp database): 31.6 deg C
 VP (exp database): 6.34E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1810
 log Kow used: 2.13 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2420 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1655.3 mg/L
 Wat Sol (Exper. database match) = 2420.00
 Exper. Ref: HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.19E-002 atm-m3/mole
 Group Method: 5.35E-002 atm-m3/mole
 Exper Database: 2.61E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.235E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.13 (exp database)
 Log Kaw used: 0.028 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.102
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4786
 Biowin2 (Non-Linear Model) : 0.1117
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6386 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5067 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4383
 Biowin6 (MITI Non-Linear Model): 0.1833
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6597
 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): 8.45E+004 Pa (634 mm Hg)
 Log Koa (Koawin est ): 2.102
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.55E-011 
 Octanol/air (Koa) model: 3.1E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.28E-009 
 Mackay model : 2.84E-009 
 Octanol/air (Koa) model: 2.48E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.2667 E-12 cm3/molecule-sec
 Half-Life = 4.719 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 56.624 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): 2.06E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 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 = 0.940 (BCF = 8.712)
 log Kow used: 2.13 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0261 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.027 hours
 Half-Life from Model Lake : 93.76 hours (3.907 days)

 Removal In Wastewater Treatment:
 Total removal: 91.05 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.72 percent
 Total to Air: 90.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 20.4 23.5 1000 
 Water 73.9 900 1000 
 Soil 5.37 1.8e+003 1000 
 Sediment 0.336 8.1e+003 0 
 Persistence Time: 107 hr


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