Ethanoic anhydride C4H6O3 structure

C4H6O3 structure
Molecular Formula C4H6O3
Average mass 102.089 Da
Density 1.1±0.1 g/cm3
Boiling Point 141.1±8.0 °C at 760 mmHg
Flash Point 54.4±0.0 °C
Molar Refractivity 22.4±0.3 cm3
Polarizability 8.9±0.5 10-24cm3
Surface Tension 29.1±3.0 dyne/cm
Molar Volume 95.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a strong, pungent, vinegar-like odor. NIOSH AK1925000
      colourless liquid smelling of ethanoic acid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Flammable. Incompatible with strong oxidizing agents, water,strong bases, alcohols. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1780 mg kg-1, SKN-RBT LD50 4000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20/22-34 Alfa Aesar 36292, L04295
      26-36/37/39-45 Alfa Aesar 36292, L04295
      8 Alfa Aesar 36292, L04295
      Danger Alfa Aesar 36292, L04295
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 36292
      DANGER: CORROSIVE, FLAMMABLE, burns skin and eyes Alfa Aesar 36292, L04295
      H314-H226-H302-H332 Alfa Aesar 36292, L04295
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 36292, L04295
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AK1925000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH AK1925000
    • Symptoms:

      Conjunctivitis, lacrimation (discharge of tears), corneal edema, opacity, photophobia (abnormal visual intolerance to light); nasal, pharyngeal irritation; cough, dyspnea (breathing difficulty), bronc
      hitis; skin burns, vesiculation, sensitization dermatitis NIOSH AK1925000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH AK1925000
    • Incompatibility:

      Water, alcohols, strong oxidizers (especially chromic acid), amines, strong caustics [Note: Corrosive to iron, steel & other metals. Reacts with water to form acetic acid.] NIOSH AK1925000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH AK1925000
    • Exposure Limits:

      NIOSH REL : C 5 ppm (20 mg/m 3 ) OSHA PEL ?: TWA 5 ppm (20 mg/m 3 ) NIOSH AK1925000
  • Gas Chromatography
    • Retention Index (Kovats):

      722 (estimated with error: 89) NIST Spectra mainlib_291302, replib_19985, replib_228065
    • Retention Index (Normal Alkane):

      706 (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: 108247; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108247; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Amines, Amino Acids, Amides and Imides for GC Analysis, Marcel Dekker, Inc, New York – Basel, 2001, 224.) NIST Spectra nist ri
      699 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108247; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 50(10), 1995, 937-944.) NIST Spectra nist ri
      1236 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 108247; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
      1227 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 108247; Active phase: Polyethylene Glycol; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 50(10), 1995, 937-944.) NIST Spectra nist ri
      1240 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 108247; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 141.1±8.0 °C at 760 mmHg
Vapour Pressure: 5.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 54.4±0.0 °C
Index of Refraction: 1.387
Molar Refractivity: 22.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.90
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.90
Polar Surface Area: 43 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 95.2±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) = -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 52.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -95.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): -73 deg C
 BP (exp database): 139.5 deg C
 VP (exp database): 5.10E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.588e+005
 log Kow used: -0.58 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.2e+005 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.85e+005 mg/L
 Wat Sol (Exper. database match) = 120000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.57E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 5.71E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.433E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.58 (KowWin est)
 Log Kaw used: -3.632 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.052
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6989
 Biowin2 (Non-Linear Model) : 0.8262
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9736 (weeks )
 Biowin4 (Primary Survey Model) : 3.7004 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4092
 Biowin6 (MITI Non-Linear Model): 0.4055
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6769
 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): 680 Pa (5.1 mm Hg)
 Log Koa (Koawin est ): 3.052
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.41E-009 
 Octanol/air (Koa) model: 2.77E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.59E-007 
 Mackay model : 3.53E-007 
 Octanol/air (Koa) model: 2.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0843 E-12 cm3/molecule-sec
 Half-Life = 126.850 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.56E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.569E+003 L/mol-sec
 Kb Half-Life at pH 8: 4.496 minutes
 Kb Half-Life at pH 7: 44.959 minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.58 (estimated)

 Volatilization from Water:
 Henry LC: 5.71E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 104.6 hours (4.36 days)
 Half-Life from Model Lake : 1226 hours (51.09 days)

 Removal In Wastewater Treatment:
 Total removal: 2.16 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.32 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.22 3.04e+003 1000 
 Water 44.5 360 1000 
 Soil 46.2 720 1000 
 Sediment 0.0816 3.24e+003 0 
 Persistence Time: 372 hr




 

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