ChemSpider 2D Image | isooctyl acetate | C10H20O2

isooctyl acetate

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID148086

More details:






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

1-Heptanol, 6-methyl-, 1-acetate
1-Heptanol, 6-methyl-, acetate [ACD/Index Name]
250-701-2 [EINECS]
31565-19-2 [RN]
36097-34-4 [RN]
6-Methylheptyl acetate [ACD/IUPAC Name]
6-Methylheptyl-acetat [German] [ACD/IUPAC Name]
Acétate de 6-méthylheptyle [French] [ACD/IUPAC Name]
isooctyl acetate
[31565-19-2]
More...
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1154 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 68478375; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1378 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 68478375; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 21, 2006, 604-608.) NIST Spectra nist ri
      1419 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 68478375; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 195.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 71.4±8.3 °C
Index of Refraction: 1.421
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 438.45
ACD/KOC (pH 5.5): 2708.25
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 438.45
ACD/KOC (pH 7.4): 2708.25
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 197.5±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.382  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  38.59
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-003  atm-m3/mole
   Group Method:   1.51E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -1.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8397
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7410
   Biowin6 (MITI Non-Linear Model):   0.8913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7333
 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):  46.7 Pa (0.35 mm Hg)
  Log Koa (Koawin est  ): 5.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-008 
       Octanol/air (Koa) model:  2.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-006 
       Mackay model           :  5.14E-006 
       Octanol/air (Koa) model:  2.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2532 E-12 cm3/molecule-sec
      Half-Life =     1.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.3
      Log Koc:  2.306 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.178 (BCF = 150.6)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.00151 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.848  hours
    Half-Life from Model Lake :      130.2  hours   (5.426 days)

 Removal In Wastewater Treatment:
    Total removal:              48.05  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    16.40  percent
    Total to Air:               31.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.44            25           1000       
   Water     16.8            360          1000       
   Soil      78.5            720          1000       
   Sediment  1.23            3.24e+003    0          
     Persistence Time: 393 hr




                    

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