ChemSpider 2D Image | MFCD00021946 | C9H20O

MFCD00021946

  • Molecular FormulaC9H20O
  • Average mass144.255 Da
  • Monoisotopic mass144.151413 Da
  • ChemSpider ID88919

More details:

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

247-762-2 [EINECS]
26533-34-6 [RN]
2-Methyl-3-octanol [ACD/IUPAC Name]
2-Methyl-3-octanol [German] [ACD/IUPAC Name]
2-Méthyl-3-octanol [French] [ACD/IUPAC Name]
2-Methyloctan-3-ol
3-Octanol, 2-methyl- [ACD/Index Name]
MFCD00021946
[26533-34-6] [RN]
2-METHYLOCTAN-3-OL|2-METHYLOCTAN-3-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC139738 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1014 (estimated with error: 41) NIST Spectra mainlib_114320, replib_232185

    • Retention Index (Normal Alkane):

      1092 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 280 C; End time: 4 min; Start time: 2 min; CAS no: 26533346; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dhanda, J.S.; Pegg, R.B.; Shand, P.J., Saskatchewan specialty livestock value-added program - Saskatchewan agri-food innovation fund (AFIF) Project #98000016, 2003.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 189.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.5±6.0 kJ/mol
Flash Point: 76.3±8.7 °C
Index of Refraction: 1.429
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.04
ACD/KOC (pH 5.5): 1109.58
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.04
ACD/KOC (pH 7.4): 1109.58
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 175.4±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.134  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  531.2
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  692.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-005  atm-m3/mole
   Group Method:   1.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.788E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -2.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9460
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3387  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5417
   Biowin6 (MITI Non-Linear Model):   0.7195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1847
 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):  16 Pa (0.12 mm Hg)
  Log Koa (Koawin est  ): 5.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  2.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-006 
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  1.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6886 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.18
      Log Koc:  1.593 

 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 = 1.725 (BCF = 53.1)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.29  hours
    Half-Life from Model Lake :      300.3  hours   (12.51 days)

 Removal In Wastewater Treatment:
    Total removal:               9.16  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.97  percent
    Total to Air:                2.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.15            13.7         1000       
   Water     26.2            208          1000       
   Soil      71.2            416          1000       
   Sediment  0.424           1.87e+003    0          
     Persistence Time: 276 hr

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