ChemSpider 2D Image | 1,4-Dioxane, dimethyl- | C6H12O2

1,4-Dioxane, dimethyl-

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID13781393

More details:

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

1,4-Dioxane, 2,2-dimethyl- [ACD/Index Name]
1,4-Dioxane, dimethyl-
2,2-Dimethyl-1,4-dioxan [German] [ACD/IUPAC Name]
2,2-Dimethyl-1,4-dioxane [ACD/IUPAC Name]
2,2-Diméthyl-1,4-dioxane [French] [ACD/IUPAC Name]
246-646-9 [EINECS]
2,2-dimethyl-[1,4]dioxane
25136-55-4 [RN]
823-16-5 [RN]
dimethyl-1,4-dioxane
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 124.8±8.0 °C at 760 mmHg
Vapour Pressure: 15.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 29.3±12.3 °C
Index of Refraction: 1.403
Molar Refractivity: 31.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 50.17
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 50.17
Polar Surface Area: 18 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 127.0±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.504e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4779e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-005  atm-m3/mole
   Group Method:   2.39E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.278E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1864
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4971
   Biowin6 (MITI Non-Linear Model):   0.5263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5318
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.49E+003 Pa (11.2 mm Hg)
  Log Koa (Koawin est  ): 3.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-009 
       Octanol/air (Koa) model:  2.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-008 
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  1.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9085 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.164
      Log Koc:  0.066 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2641  hours   (110.1 days)
    Half-Life from Model Lake : 2.891E+004  hours   (1204 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.527           7.35         1000       
   Water     51.5            900          1000       
   Soil      47.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 607 hr

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