ChemSpider 2D Image | 2-Butoxyethanol acetate | C8H16O3

2-Butoxyethanol acetate

  • Molecular FormulaC8H16O3
  • Average mass160.211 Da
  • Monoisotopic mass160.109940 Da
  • ChemSpider ID7868

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

112-07-2 [RN]
1-Acetoxy-2-butoxyethane
203-933-3 [EINECS]
2-Butoxyethanol acetate [Wiki]
2-Butoxyethyl acetate [ACD/IUPAC Name]
2-butoxyethyl ethanoate
2-Butoxyethyl-acetat [German] [ACD/IUPAC Name]
2-Butoxyethylester kyseliny octove [Czech]
Acétate de 2-butoxyéthyle [French] [ACD/IUPAC Name]
BCA
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00830_FLUKA [DBID]
307289_ALDRICH [DBID]
537519_ALDRICH [DBID]
BRN 1756960 [DBID]
HSDB 435 [DBID]
ZINC02041057 [DBID]
  • 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      colourless to pale yellow liquid with a mild odour OU Chemical Safety Data (No longer updated) More details
    • Stability:

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 OU Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 2400 mg kg-1, ORL-MUS LD50 3200 mg kg-1 OU Chemical Safety Data (No longer updated) More details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. OU Chemical Safety Data (No longer updated) More details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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