(E)-1,2-Dichloroethene C2H2Cl2 structure

Flashcard maker : Marie Florence

Molecular Formula C2H2Cl2
Average mass 96.943 Da
Density 1.2±0.1 g/cm3
Boiling Point 47.7±0.0 °C at 760 mmHg
Flash Point 6.1±0.0 °C
Molar Refractivity 21.1±0.3 cm3
Polarizability 8.4±0.5 10-24cm3
Surface Tension 25.9±3.0 dyne/cm
Molar Volume 77.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -50 °C SynQuest
      -50 °C Oxford University Chemical Safety Data (No longer updated) More details
      -80 °C Oxford University Chemical Safety Data (No longer updated) More details
      -50 °C Jean-Claude Bradley Open Melting Point Dataset 13286, 13289, 14837, 14846
      -80 °C Jean-Claude Bradley Open Melting Point Dataset 13286, 13289, 14837, 14846
      -57 °C Jean-Claude Bradley Open Melting Point Dataset 25283
      -50 °C Alfa Aesar L13994
      -50 °C SynQuest 55907, 1300-5-13
    • Experimental Boiling Point:

      118-140 F (47.7778-60 °C)
      NIOSH KV9360000
      48 °C Oxford University Chemical Safety Data (No longer updated) More details
      60 °C Oxford University Chemical Safety Data (No longer updated) More details
      47-49 °C Alfa Aesar L13994
      48 °C SynQuest 55907, 1300-5-13
    • Experimental Ionization Potent:

      9.65 Ev NIOSH KV9360000
    • Experimental Vapor Pressure:

      180-265 mmHg NIOSH KV9360000
    • Experimental Flash Point:

      36-39 F (2.2222-3.8889 °C)
      NIOSH KV9360000
      6 °C Oxford University Chemical Safety Data (No longer updated) More details
      4 °C Oxford University Chemical Safety Data (No longer updated) More details
      2 °C Alfa Aesar
      2 °F (-16.6667 °C)
      Alfa Aesar L13994
      6 °C SynQuest 55907, 1300-5-13
    • Experimental Freezing Point:

      -57–115 F (-49.4444–81.6667 °C)
      NIOSH KV9360000
    • Experimental Gravity:

      25 g/mL SynQuest 1300-5-13
      1.252 g/mL Alfa Aesar L13994
      1.257 g/mL SynQuest 1300-5-13
    • Experimental Refraction Index:

      1.4455 Alfa Aesar L13994
      1.446 SynQuest 55907, 1300-5-13
    • Experimental Solubility:

      0.4% NIOSH KV9360000
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -50 °C J&K Scientific 558937
  • Miscellaneous
    • Appearance:

      Colorless liquid (usually a mixture of the cis & trans isomers) with a slightly acrid, chloroform-like odor. NIOSH KV9360000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Incompatible with oxidizing agents, bases. Stable, but may decomposeon exposure to air, moisture or light. Highly flammable. Oxford University Chemical Safety Data (No longer updated) More details
      Stable, but may decompose slowly on exposure to light, airor moisture. Incompatible with bases, oxidizing agents, sodium, sodium hydroxide,potassium hydroxide, copper, copper alloys, most metals. High
      ly flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 7536 mg kg-1, ORL-MUS LD50 2122 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20-52/53 Alfa Aesar L13994
      3 Alfa Aesar L13994
      7-16-29-61 Alfa Aesar L13994
      Danger Alfa Aesar L13994
      FLAMMABLE / HARMFUL Alfa Aesar L13994
      H225-H302-H332-H412 Alfa Aesar L13994
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar L13994
      R11,R20,R52/53 SynQuest 1300-5-13, 55907
      S7,S16,S29,S61 SynQuest 1300-5-13, 55907
      S7,S9,S16,S23,S24/25,S26,S29,S36/37/39,S38,S45,S61 SynQuest 1300-5-13
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KV9360000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KV9360000
    • Symptoms:

      Irritation eyes, respiratory system; central nervous system depression NIOSH KV9360000
    • Target Organs:

      Eyes, respiratory system, central nervous system NIOSH KV9360000
    • Incompatibility:

      Strong oxidizers, strong alkalis, potassium hydroxide, copper [Note: Usually contains inhibitors to prevent polymerization.] NIOSH KV9360000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH KV9360000
    • Exposure Limits:

      NIOSH REL : TWA 200 ppm (790 mg/m 3 ) OSHA PEL : TWA 200 ppm (790 mg/m 3 ) NIOSH KV9360000
  • Gas Chromatography
    • Retention Index (Kovats):

      580 (estimated with error: 72) NIST Spectra mainlib_290837, replib_19681, replib_19682, replib_107702

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

Density: 1.2±0.1 g/cm3
Boiling Point: 47.7±0.0 °C at 760 mmHg
Vapour Pressure: 333.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.9±3.0 kJ/mol
Flash Point: 6.1±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 21.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.98
ACD/KOC (pH 5.5): 264.20
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.98
ACD/KOC (pH 7.4): 264.20
Polar Surface Area: 0 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 77.9±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) = 1.98
 Log Kow (Exper. database match) = 1.86
 Exper. Ref: Hansch,C et al. (1995)
 Log Kow (Exper. database match) = 2.09
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 53.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): -94.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 254 (Mean VP of Antoine & Grain methods)
 MP (exp database): -57 deg C
 BP (exp database): 55 deg C
 VP (exp database): 2.01E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1958
 log Kow used: 2.09 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6410 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL ET AL. (1999)
 Water Sol (Exper. database match) = 4520 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL ET AL. (1999)
 Water Sol (Exper. database match) = 3500 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2153.5 mg/L
 Wat Sol (Exper. database match) = 6410.00
 Exper. Ref: HORVATH,AL ET AL. (1999)
 Wat Sol (Exper. database match) = 4520.00
 Exper. Ref: HORVATH,AL ET AL. (1999)
 Wat Sol (Exper. database match) = 3500.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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: 1.94E-002 atm-m3/mole
 Exper Database: 4.08E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.655E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.09 (exp database)
 Log Kaw used: -0.778 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.868
 Log Koa (experimental database): 2.560

 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): 2.68E+004 Pa (201 mm Hg)
 Log Koa (Exp database): 2.560
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-010 
 Octanol/air (Koa) model: 8.91E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.04E-009 
 Mackay model : 8.96E-009 
 Octanol/air (Koa) model: 7.13E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.4872 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 2.8224 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 4.300 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 3.790 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.001789 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 640.478 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 320.239 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 6.5E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 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 = 0.909 (BCF = 8.115)
 log Kow used: 2.09 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00408 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.146 hours
 Half-Life from Model Lake : 95.06 hours (3.961 days)

 Removal In Wastewater Treatment:
 Total removal: 62.25 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.19 percent
 Total to Air: 61.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 30.7 98.7 1000 
 Water 50.9 900 1000 
 Soil 18.2 1.8e+003 1000 
 Sediment 0.219 8.1e+003 0 
 Persistence Time: 162 hr




 

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