Vinyl acetate C4H6O2 structure

C4H6O2 structure
Molecular Formula C4H6O2
Average mass 86.089 Da
Density 0.9±0.1 g/cm3
Boiling Point 72.5±0.0 °C at 760 mmHg
Flash Point -6.7±0.0 °C
Molar Refractivity 22.1±0.3 cm3
Polarizability 8.8±0.5 10-24cm3
Surface Tension 23.5±3.0 dyne/cm
Molar Volume 93.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a pleasant, fruity odor. [Note: Raw material for many polyvinyl resins.] NIOSH AK0875000
      colourless mobile liquid with a sweet, irritating odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Incompatible with acids,bases, oxidizing agents, peroxides, chlorosulfonic acid, ethylene imine,hydrochloric acid, oleum, nitric acid, sulfuric acid, 2-aminoethanol, light.S
      usceptible to polymerization; commercial product maybe stabilized by the addition of hydroquinone. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2920 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11 Alfa Aesar A16247
      16-23-29-33 Alfa Aesar A16247
      3 Alfa Aesar A16247
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12732
      Danger Alfa Aesar A16247
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A16247
      H225 Alfa Aesar A16247
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A16247
      Safety glasses and gloves. Good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AK0875000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH AK0875000
    • Symptoms:

      Irritation eyes, skin, nose, throat; hoarseness, cough; loss of smell; eye burns, skin blisters NIOSH AK0875000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH AK0875000
    • Incompatibility:

      Acids, bases, silica gel, alumina, oxidizers, azo compounds, ozone [Note: Usually contains a stabilizer (e.g., hydroquinone or diphenylamine) to prevent polymerization.] NIOSH AK0875000
    • 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 AK0875000
    • Exposure Limits:

      NIOSH REL : C 4 ppm (15 mg/m 3 ) [15-minute] OSHA PEL ?: none NIOSH AK0875000
  • Gas Chromatography
    • Retention Index (Kovats):

      576 (estimated with error: 47) NIST Spectra mainlib_228294, replib_134126, replib_107776
      564 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 108054; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      545 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108054; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422.) NIST Spectra nist ri
      548 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108054; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 2. Unsaturated esters, J. Chromatogr., 43, 1969, 43-47.) NIST Spectra nist ri
      527 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 108054; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      529 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 108054; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      570 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 108054; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557., 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: 108054; 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
      562 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 – 50 C at 3 deg/min; 50 – 220 C at 5 deg/min; CAS no: 108054; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 108054; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108054; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      533.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 108054; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      560 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 108054; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      564.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 108054; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      524 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 108054; Active phase: SE-30; Data type: Normal alkane RI; Authors: Grobler, A.; Balizs, G., Investigations on mixed gas chromatographic stationary phases. Part 3: A generalized approximation of retention indices for polar-nonpoalar stationary phase mixtures, J. Chromatogr. Sci., 19, 1981, 46-51.) NIST Spectra nist ri
      546 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 108054; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii – III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      551 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 108054; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii – III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      878 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 108054; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      902.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 108054; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 72.5±0.0 °C at 760 mmHg
Vapour Pressure: 118.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.4±3.0 kJ/mol
Flash Point: -6.7±0.0 °C
Index of Refraction: 1.390
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 65.33
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 65.33
Polar Surface Area: 26 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 93.1±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) = 0.73
 Log Kow (Exper. database match) = 0.73
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 76.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): -83.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 119 (Mean VP of Antoine & Grain methods)
 MP (exp database): -93.2 deg C
 BP (exp database): 72.5 deg C
 VP (exp database): 9.02E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.025e+004
 log Kow used: 0.73 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2e+004 mg/L (20 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 39371 mg/L
 Wat Sol (Exper. database match) = 20000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.17E-003 atm-m3/mole
 Group Method: 3.01E-004 atm-m3/mole
 Exper Database: 5.11E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.456E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.73 (exp database)
 Log Kaw used: -1.680 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.410
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8807
 Biowin2 (Non-Linear Model) : 0.9972
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1491 (weeks )
 Biowin4 (Primary Survey Model) : 3.9525 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8187
 Biowin6 (MITI Non-Linear Model): 0.9303
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7078
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.2E+004 Pa (90.2 mm Hg)
 Log Koa (Koawin est ): 2.410
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.49E-010 
 Octanol/air (Koa) model: 6.31E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.01E-009 
 Mackay model : 2E-008 
 Octanol/air (Koa) model: 5.05E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.3422 E-12 cm3/molecule-sec
 Half-Life = 0.406 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.872 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.131
 Log Koc: 0.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.666E-001 L/mol-sec
 Kb Half-Life at pH 8: 14.157 days 
 Kb Half-Life at pH 7: 141.574 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.73 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000511 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.01 hours
 Half-Life from Model Lake : 99.73 hours (4.155 days)

 Removal In Wastewater Treatment:
 Total removal: 19.94 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.49 percent
 Total to Air: 18.36 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.46 9.17 1000 
 Water 60.2 360 1000 
 Soil 33.2 720 1000 
 Sediment 0.116 3.24e+003 0 
 Persistence Time: 131 hr




 

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