Dichloroacetylene C2Cl2 structure

Flashcard maker : Isabella Parker

C2Cl2 structure
Molecular FormulaC2Cl2
Average mass94.927 Da
Density1.4┬▒0.1 g/cm3
Boiling Point74.1┬▒23.0 °C at 760 mmHg
Flash Point7.3┬▒20.0 °C
Molar Refractivity19.0┬▒0.3 cm3
Polarizability7.5┬▒0.5 10-24cm3
Surface Tension37.0┬▒3.0 dyne/cm
Molar Volume67.6┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -66 ┬░C Jean-Claude Bradley Open Melting Point Dataset 17713
    • Experimental Boiling Point:

      90 F (32.2222 ┬░C)
      (Explodes) NIOSH AP1080000
    • Experimental Freezing Point:

      -58–87 F (-50–66.1111 ┬░C)
      NIOSH AP1080000
    • Experimental Solubility:

      ? NIOSH AP1080000
  • Miscellaneous
    • Appearance:

      Volatile oil with a disagreeable, sweetish odor. [Note: A gas above 90F. DCA is not produced commercially.] NIOSH AP1080000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AP1080000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH AP1080000
    • Symptoms:

      Headache, loss of appetite, nausea, vomiting, intense jaw pain, cranial nerve palsy; in animals: kidney, liver, brain injury; weight loss; [potential occupational carcinogen] NIOSH AP1080000
    • Target Organs:

      central nervous system Cancer Site [in animals: kidney tumors] NIOSH AP1080000
    • Incompatibility:

      Oxidizers, heat, shock NIOSH AP1080000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH AP1080000
    • Exposure Limits:

      NIOSH REL : Ca C 0.1 ppm (0.4 mg/m 3 ) See Appendix A OSHA PEL ?: none NIOSH AP1080000
  • Gas Chromatography
    • Retention Index (Kovats):

      590 (estimated with error: 72) NIST Spectra mainlib_820
    • Retention Index (Normal Alkane):

      491 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 20394256; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 1.4┬▒0.1 g/cm3
Boiling Point: 74.1┬▒23.0 °C at 760 mmHg
Vapour Pressure: 121.5┬▒0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.2┬▒3.0 kJ/mol
Flash Point: 7.3┬▒20.0 °C
Index of Refraction: 1.474
Molar Refractivity: 19.0┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.87
ACD/KOC (pH 5.5): 643.39
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.87
ACD/KOC (pH 7.4): 643.39
Polar Surface Area: 0 Å2
Polarizability: 7.5┬▒0.5 10-24cm3
Surface Tension: 37.0┬▒3.0 dyne/cm
Molar Volume: 67.6┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 64.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 571 (Mean VP of Antoine & Grain methods)
 MP (exp database): -66 deg C
 BP (exp database): 33 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.346e+004
 log Kow used: 1.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12200 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 : 2.03E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.299E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.12 (KowWin est)
 Log Kaw used: -0.081 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.201
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4796
 Biowin2 (Non-Linear Model) : 0.1146
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6430 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5096 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4319
 Biowin6 (MITI Non-Linear Model): 0.1835
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8068
 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): 7.61E+004 Pa (571 mm Hg)
 Log Koa (Koawin est ): 1.201
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.94E-011 
 Octanol/air (Koa) model: 3.9E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.42E-009 
 Mackay model : 3.15E-009 
 Octanol/air (Koa) model: 3.12E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1907 E-12 cm3/molecule-sec
 Half-Life = 8.983 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 107.795 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.000061 E-17 cm3/molecule-sec
 Half-Life = 18680.595 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.29E-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 = 0.159 (BCF = 1.444)
 log Kow used: 1.12 (estimated)

 Volatilization from Water:
 Henry LC: 0.0203 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.022 hours
 Half-Life from Model Lake : 92.85 hours (3.869 days)

 Removal In Wastewater Treatment:
 Total removal: 88.78 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.45 percent
 Total to Air: 88.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 44.4 215 1000 
 Water 53.9 900 1000 
 Soil 1.63 1.8e+003 1000 
 Sediment 0.117 8.1e+003 0 
 Persistence Time: 147 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 64.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 571 (Mean VP of Antoine & Grain methods)
 MP (exp database): -66 deg C
 BP (exp database): 33 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.346e+004
 log Kow used: 1.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12200 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 : 2.03E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.299E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.12 (KowWin est)
 Log Kaw used: -0.081 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.201
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4796
 Biowin2 (Non-Linear Model) : 0.1146
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6430 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5096 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4319
 Biowin6 (MITI Non-Linear Model): 0.1835
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8068
 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): 7.61E+004 Pa (571 mm Hg)
 Log Koa (Koawin est ): 1.201
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.94E-011 
 Octanol/air (Koa) model: 3.9E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.42E-009 
 Mackay model : 3.15E-009 
 Octanol/air (Koa) model: 3.12E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1907 E-12 cm3/molecule-sec
 Half-Life = 8.983 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 107.795 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.000061 E-17 cm3/molecule-sec
 Half-Life = 18680.595 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.29E-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 = 0.159 (BCF = 1.444)
 log Kow used: 1.12 (estimated)

 Volatilization from Water:
 Henry LC: 0.0203 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.022 hours
 Half-Life from Model Lake : 92.85 hours (3.869 days)

 Removal In Wastewater Treatment:
 Total removal: 88.78 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.45 percent
 Total to Air: 88.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 44.4 215 1000 
 Water 53.9 900 1000 
 Soil 1.63 1.8e+003 1000 
 Sediment 0.117 8.1e+003 0 
 Persistence Time: 147 hr




 

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