3-Oxobutanol C4H8O2 structure

C4H8O2 structure
Molecular Formula C4H8O2
Average mass 88.105 Da
Density 1.0±0.1 g/cm3
Boiling Point 156.3±13.0 °C at 760 mmHg
Flash Point 55.5±12.4 °C
Molar Refractivity 22.1±0.3 cm3
Polarizability 8.8±0.5 10-24cm3
Surface Tension 32.6±3.0 dyne/cm
Molar Volume 89.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23-26-37-60 Alfa Aesar L11456
      26-37 Alfa Aesar L11456
      36/37/38 Alfa Aesar L11456
      H315-H319-H335 Alfa Aesar L11456
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L11456
      Warning Alfa Aesar L11456
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L11456
  • Gas Chromatography
    • Retention Index (Kovats):

      798 (estimated with error: 89) NIST Spectra mainlib_343590, replib_197373, replib_236013
      751 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 590909; 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):

      755 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 590909; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions’ Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 156.3±13.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.8±6.0 kJ/mol
Flash Point: 55.5±12.4 °C
Index of Refraction: 1.411
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.74
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.74
Polar Surface Area: 37 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 89.2±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) = -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 158.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): -24.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.857 (Mean VP of Antoine & Grain methods)
 BP (exp database): 109 @ 30 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.41E-009 atm-m3/mole
 Group Method: 6.43E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.936E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.21 (KowWin est)
 Log Kaw used: -7.006 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.796
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8712
 Biowin2 (Non-Linear Model) : 0.9185
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1420 (weeks )
 Biowin4 (Primary Survey Model) : 3.8278 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8281
 Biowin6 (MITI Non-Linear Model): 0.9369
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5494
 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): 102 Pa (0.765 mm Hg)
 Log Koa (Koawin est ): 5.796
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.94E-008 
 Octanol/air (Koa) model: 1.53E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.06E-006 
 Mackay model : 2.35E-006 
 Octanol/air (Koa) model: 1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.8527 E-12 cm3/molecule-sec
 Half-Life = 0.772 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.265 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.71E-006 (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]:
 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: -1.21 (estimated)

 Volatilization from Water:
 Henry LC: 6.43E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.547E+005 hours (3.561E+004 days)
 Half-Life from Model Lake : 9.324E+006 hours (3.885E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0151 31.7 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0714 3.24e+003 0 
 Persistence Time: 577 hr




 

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