ChemSpider 2D Image | DECYLOXY-METHANOL | C11H24O2

DECYLOXY-METHANOL

  • Molecular FormulaC11H24O2
  • Average mass188.307 Da
  • Monoisotopic mass188.177628 Da
  • ChemSpider ID3819895

More details:

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

(Decyloxy)methanol [ACD/IUPAC Name]
(Decyloxy)methanol [German] [ACD/IUPAC Name]
(Décyloxy)méthanol [French] [ACD/IUPAC Name]
DECYLOXY-METHANOL
Methanol, 1-(decyloxy)- [ACD/Index Name]
decoxymethanol
DEM

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

Density: 0.9±0.1 g/cm3
Boiling Point: 253.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.0±6.0 kJ/mol
Flash Point: 67.5±6.3 °C
Index of Refraction: 1.439
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 624.79
ACD/KOC (pH 5.5): 3489.69
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 624.79
ACD/KOC (pH 7.4): 3489.69
Polar Surface Area: 29 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 214.0±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00059  (Modified Grain method)
    Subcooled liquid VP: 0.000724 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  425.7
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-007  atm-m3/mole
   Group Method:   3.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.434E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -4.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5777
   Biowin2 (Non-Linear Model)     :   0.4667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8091
   Biowin6 (MITI Non-Linear Model):   0.9089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5742
 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):  0.0965 Pa (0.000724 mm Hg)
  Log Koa (Koawin est  ): 7.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-005 
       Octanol/air (Koa) model:  1.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.00124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9040 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.8
      Log Koc:  1.250 

 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 = 1.627 (BCF = 42.37)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.91  hours   (1.121 days)
    Half-Life from Model Lake :      408.6  hours   (17.02 days)

 Removal In Wastewater Treatment:
    Total removal:               7.43  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.68  percent
    Total to Air:                1.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.687           6.28         1000       
   Water     24              360          1000       
   Soil      74.9            720          1000       
   Sediment  0.416           3.24e+003    0          
     Persistence Time: 444 hr

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