ChemSpider 2D Image | Herbavert | C11H22O

Herbavert

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID96049

More details:

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

266-722-5 [EINECS]
3,3,5-TRIMETHYLCYCLOHEXYL ETHYL ETHER
3-Ethoxy-1,1,5-trimethylcyclohexan [German] [ACD/IUPAC Name]
3-Ethoxy-1,1,5-trimethylcyclohexane [ACD/IUPAC Name]
3-Éthoxy-1,1,5-triméthylcyclohexane [French] [ACD/IUPAC Name]
67583-77-1 [RN]
Cyclohexane, 3-ethoxy-1,1,5-trimethyl- [ACD/Index Name]
Ethyl 3,3,5-trimethylcyclohexyl ether
Herbavert
(E)-3-Ethoxy-1,1,5-trimethylcyclohexane
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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: 187.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 59.1±14.2 °C
Index of Refraction: 1.440
Molar Refractivity: 52.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 868.82
ACD/KOC (pH 5.5): 4418.62
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 868.82
ACD/KOC (pH 7.4): 4418.62
Polar Surface Area: 9 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 26.7±5.0 dyne/cm
Molar Volume: 199.6±5.0 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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.711  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.71
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-003  atm-m3/mole
   Group Method:   2.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.515E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -0.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1352
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4097
   Biowin6 (MITI Non-Linear Model):   0.2422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3288
 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):  86.9 Pa (0.652 mm Hg)
  Log Koa (Koawin est  ): 4.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-008 
       Octanol/air (Koa) model:  1.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-006 
       Mackay model           :  2.76E-006 
       Octanol/air (Koa) model:  1.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7531 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200
      Log Koc:  2.301 

 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 = 2.470 (BCF = 294.9)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.604  hours
    Half-Life from Model Lake :      126.9  hours   (5.288 days)

 Removal In Wastewater Treatment:
    Total removal:              65.53  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    28.54  percent
    Total to Air:               36.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.746           8.08         1000       
   Water     10.1            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.14            8.1e+003     0          
     Persistence Time: 815 hr

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