dichloromethyl ether C2H2Cl4O structure – Flashcards

Flashcard maker : Suzette Hendon

Molecular Formula C2H2Cl4O
Average mass 183.849 Da
Density 1.6±0.1 g/cm3
Boiling Point 182.4±35.0 °C at 760 mmHg
Flash Point 73.0±26.0 °C
Molar Refractivity 32.4±0.3 cm3
Polarizability 12.8±0.5 10-24cm3
Surface Tension 36.1±3.0 dyne/cm
Molar Volume 114.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      223 F (106.1111 °C)
      NIOSH KN1575000
    • Experimental Flash Point:

      <66 F (<18.8889 °C)
      NIOSH KN1575000
    • Experimental Freezing Point:

      -43 F (-41.6667 °C)
      NIOSH KN1575000
    • Experimental Solubility:

      Reacts NIOSH KN1575000
  • Miscellaneous
    • Appearance:

      Colorless liquid with a suffocating odor. NIOSH KN1575000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KN1575000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH KN1575000
    • Symptoms:

      Irritation eyes, skin, mucous membrane, respiratory system; pulmonary congestion, edema; corneal damage, necrosis; decreased pulmonary function, cough, dyspnea (breathing difficulty), wheezing; blood-
      stained sputum, bronchial secretions; [potential occupational carcinogen] NIOSH KN1575000
    • Target Organs:

      Eyes, skin, respiratory system Cancer Site [lung cancer] NIOSH KN1575000
    • Incompatibility:

      Acids, water [Note: Reacts with water to form hydrochloric acid & formaldehyde.] NIOSH KN1575000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet (flammable) Change: Daily Provide: Eyewash, Quick drench NIOSH KN1575000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1008] See Appendix B NIOSH KN1575000
  • Gas Chromatography
    • Retention Index (Kovats):

      987 (estimated with error: 89) NIST Spectra mainlib_7702

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

Density: 1.6±0.1 g/cm3
Boiling Point: 182.4±35.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 73.0±26.0 °C
Index of Refraction: 1.479
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.83
ACD/KOC (pH 5.5): 546.22
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.83
ACD/KOC (pH 7.4): 546.22
Polar Surface Area: 9 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 114.2±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) = 0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 172.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): -30.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.4 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8369
 log Kow used: 0.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 38233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.33E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.047E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.94 (KowWin est)
 Log Kaw used: -3.265 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.205
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1329
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0915 (months )
 Biowin4 (Primary Survey Model) : 3.1703 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0697
 Biowin6 (MITI Non-Linear Model): 0.0035
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1885
 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): 169 Pa (1.27 mm Hg)
 Log Koa (Koawin est ): 4.205
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.77E-008 
 Octanol/air (Koa) model: 3.94E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.4E-007 
 Mackay model : 1.42E-006 
 Octanol/air (Koa) model: 3.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5603 E-12 cm3/molecule-sec
 Half-Life = 19.091 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.5
 Log Koc: 1.021 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.94 (estimated)

 Volatilization from Water:
 Henry LC: 1.33E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 61.07 hours (2.545 days)
 Half-Life from Model Lake : 779.9 hours (32.5 days)

 Removal In Wastewater Treatment:
 Total removal: 2.61 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 0.74 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.58 458 1000 
 Water 50.3 1.44e+003 1000 
 Soil 44 2.88e+003 1000 
 Sediment 0.106 1.3e+004 0 
 Persistence Time: 669 hr




 

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