2-Butoxyethanol acetate C8H16O3 structure

C8H16O3 structure
Molecular Formula C8H16O3
Average mass 160.211 Da
Density 0.9±0.1 g/cm3
Boiling Point 192.0±0.0 °C at 760 mmHg
Flash Point 76.1±0.0 °C
Molar Refractivity 42.6±0.3 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 28.8±3.0 dyne/cm
Molar Volume 170.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a pleasant, sweet, fruity odor. NIOSH KJ8925000
      colourless to pale yellow liquid with a mild odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2400 mg kg-1, ORL-MUS LD50 3200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21 Alfa Aesar L09515
      24 Alfa Aesar L09515
      H312-H332 Alfa Aesar L09515
      HARMFUL Alfa Aesar L09515
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P262 Alfa Aesar L09515
      Warning Alfa Aesar L09515
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L09515
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KJ8925000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH KJ8925000
    • Symptoms:

      Irritation eyes, skin, nose, throat; hemolysis, hematuria (blood in the urine); central nervous system depression, headache; vomiting NIOSH KJ8925000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, hematopoietic system, blood, kidneys, liver, lymphoid system NIOSH KJ8925000
    • Incompatibility:

      Oxidizers NIOSH KJ8925000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH KJ8925000
    • Exposure Limits:

      NIOSH REL : TWA 5 ppm (33 mg/m 3 ) OSHA PEL : none NIOSH KJ8925000
  • Gas Chromatography
    • Retention Index (Kovats):

      1060 (estimated with error: 89) NIST Spectra mainlib_118304, replib_150062, replib_233771
    • Retention Index (Normal Alkane):

      1061 (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: 112072; 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
      1071.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 340 C; CAS no: 112072; Active phase: DB-1HT; Carrier gas: He; Data type: Normal alkane RI; Authors: Komarek, K.; Pitthard, V.; Kostrubanicova, E.; Skvarenina, S.; Hoffmann, J., Capillary gas chromatography-mass spectrometry of lower oxyethylenated aliphatic alcohols, J. Chromatogr. A, 773, 1997, 219-226.) NIST Spectra nist ri
      1089.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 112072; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and quantitative determination of solvent formulations in automotive paints, J. Coat. Technol., 60(762), 1988, 45-50.) NIST Spectra nist ri
      1053 (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: 112072; 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.) NIST Spectra nist ri
    • Retention Index (Linear):

      1090 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 112072; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 112072; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and Quantitative Determination of Solvent Formulations in Automotive Paints, J. Chromatogr. Sci., 25, 1987, 418-423.) NIST Spectra nist ri
      1096 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 112072; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of tamarind (Tamarindus indica L.) grown in Cuba, J. Essent. Oil Res., 16, 2004, 318-320.) NIST Spectra nist ri
      1120.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 5.5 K/min; Start T: 50 C; End T: 350 C; CAS no: 112072; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Komarek, K.; Richter, P.; Hoffmann, J., Capillary gas chromatography of n-butyl and isobutyl-, n-amyl and isoamyl polyethylene glycol ethers and their derivatives, J. Chromatogr. A, 800, 1998, 305-315.) 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: 192.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 76.1±0.0 °C
Index of Refraction: 1.414
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.41
ACD/KOC (pH 5.5): 186.17
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.41
ACD/KOC (pH 7.4): 186.17
Polar Surface Area: 36 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 170.4±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) = 1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 191.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -15.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.537 (Mean VP of Antoine & Grain methods)
 MP (exp database): -63 deg C
 BP (exp database): 192 deg C
 VP (exp database): 3.75E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3103
 log Kow used: 1.57 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 9000 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9476.1 mg/L
 Wat Sol (Exper. database match) = 9000.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.38E-006 atm-m3/mole
 Group Method: 6.74E-007 atm-m3/mole
 Exper Database: 5.27E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.648E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.57 (KowWin est)
 Log Kaw used: -3.667 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.237
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6065
 Biowin2 (Non-Linear Model) : 0.9619
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2750 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1049 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8286
 Biowin6 (MITI Non-Linear Model): 0.9188
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4038
 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): 50 Pa (0.375 mm Hg)
 Log Koa (Koawin est ): 5.237
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6E-008 
 Octanol/air (Koa) model: 4.24E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.17E-006 
 Mackay model : 4.8E-006 
 Octanol/air (Koa) model: 3.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.2328 E-12 cm3/molecule-sec
 Half-Life = 0.504 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.045 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.48E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec
 Kb Half-Life at pH 8: 30.478 days 
 Kb Half-Life at pH 7: 304.777 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.510 (BCF = 3.239)
 log Kow used: 1.57 (estimated)

 Volatilization from Water:
 Henry LC: 5.27E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 141.9 hours (5.913 days)
 Half-Life from Model Lake : 1654 hours (68.93 days)

 Removal In Wastewater Treatment:
 Total removal: 2.29 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 0.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.06 12.1 1000 
 Water 35.8 208 1000 
 Soil 62.1 416 1000 
 Sediment 0.0822 1.87e+003 0 
 Persistence Time: 252 hr




 

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