ChemSpider 2D Image | 3,7-Dimethyl-6-octen-2-yl acetate | C12H22O2

3,7-Dimethyl-6-octen-2-yl acetate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID77388

More details:






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

239-154-0 [EINECS]
3,7-Dimethyl-6-octen-2-yl acetate [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-2-yl-acetat [German] [ACD/IUPAC Name]
3,7-Dimethyloct-6-en-2-yl acetate
6-Octen-2-ol, 3,7-dimethyl-, acetate [ACD/Index Name]
Acétate de 3,7-diméthyl-6-octén-2-yle [French] [ACD/IUPAC Name]
15103-31-8 [RN]
15323-47-4 [RN]
6-Octen-2-ol,3,7-dimethyl-, 2-acetate
6-Octen-2-ol,3,7-dimethyl-,2-acetate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 253.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 84.7±19.9 °C
Index of Refraction: 1.441
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 654.25
ACD/KOC (pH 5.5): 3606.72
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 654.25
ACD/KOC (pH 7.4): 3606.72
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 224.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0938  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.57
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-003  atm-m3/mole
   Group Method:   1.14E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.725E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -1.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9011  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4716
   Biowin6 (MITI Non-Linear Model):   0.5080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2568
 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):  11.7 Pa (0.088 mm Hg)
  Log Koa (Koawin est  ): 5.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-007 
       Octanol/air (Koa) model:  7.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.24E-006 
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  6.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8635 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.7
      Log Koc:  2.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.755 (BCF = 569)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.16  hours
    Half-Life from Model Lake :      141.6  hours   (5.902 days)

 Removal In Wastewater Treatment:
    Total removal:              65.37  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    50.00  percent
    Total to Air:               14.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0807          0.515        1000       
   Water     15.4            360          1000       
   Soil      78.8            720          1000       
   Sediment  5.74            3.24e+003    0          
     Persistence Time: 432 hr




                    

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