ChemSpider 2D Image | 3,7-Dimethyl-2,6-octadien-1-yl formate | C11H18O2

3,7-Dimethyl-2,6-octadien-1-yl formate

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID7491

More details:

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

2,6-Octadien-1-ol, 3,7-dimethyl-, formate [ACD/Index Name]
3,7-Dimethyl-2,6-octadien-1-yl formate [ACD/IUPAC Name]
3,7-Dimethyl-2,6-octadien-1-ylformiat [German] [ACD/IUPAC Name]
3,7-Dimethylocta-2,6-dien-1-yl formate
Formiate de 3,7-diméthyl-2,6-octadién-1-yle [French] [ACD/IUPAC Name]
105-86-2 [RN]
2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (Z)-
203-339-4 [EINECS]
2142-94-1 [RN]
61759-63-5 [RN]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 256.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 109.1±12.1 °C
Index of Refraction: 1.458
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.51
ACD/KOC (pH 5.5): 1855.46
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.51
ACD/KOC (pH 7.4): 1855.46
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 200.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.068  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  229 dec deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.73
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-003  atm-m3/mole
   Group Method:   6.29E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.872E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -0.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8350
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9366  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6755
   Biowin6 (MITI Non-Linear Model):   0.7528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7001
 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):  8.59 Pa (0.0644 mm Hg)
  Log Koa (Koawin est  ): 4.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-007 
       Octanol/air (Koa) model:  1.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-005 
       Mackay model           :  2.79E-005 
       Octanol/air (Koa) model:  1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.0000 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  390.9
      Log Koc:  2.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.253E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.527  hours  
  Kb Half-Life at pH 7:       1.886  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.325 (BCF = 211.2)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000629 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.634  hours
    Half-Life from Model Lake :      141.9  hours   (5.914 days)

 Removal In Wastewater Treatment:
    Total removal:              40.60  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    24.47  percent
    Total to Air:               15.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0428          0.262        1000       
   Water     17.1            360          1000       
   Soil      81              720          1000       
   Sediment  1.87            3.24e+003    0          
     Persistence Time: 413 hr

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