ChemSpider 2D Image | 7-Methyl-3-methylene-6-octen-1-ol | C10H18O

7-Methyl-3-methylene-6-octen-1-ol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID452490

More details:

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

6-Octen-1-ol, 7-methyl-3-methylene- [ACD/Index Name]
7-Methyl-3-methylen-6-octen-1-ol [German] [ACD/IUPAC Name]
7-Methyl-3-methylene-6-octen-1-ol [ACD/IUPAC Name]
7-Méthyl-3-méthylène-6-octén-1-ol [French] [ACD/IUPAC Name]
13066-51-8 [RN]
7-METHYL-3-METHYLIDENEOCT-6-EN-1-OL
cis-Isogeraniol
trans-Isogeraniol

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1210 (estimated with error: 41) NIST Spectra mainlib_5124
      1800 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 13066518; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 227.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.9±6.0 kJ/mol
Flash Point: 86.4±15.0 °C
Index of Refraction: 1.463
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 208.28
ACD/KOC (pH 5.5): 1589.63
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.28
ACD/KOC (pH 7.4): 1589.63
Polar Surface Area: 20 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 179.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00967  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  219.2
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  473.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-005  atm-m3/mole
   Group Method:   7.05E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.954E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -2.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8328
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6314
   Biowin6 (MITI Non-Linear Model):   0.7148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6931
 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):  1.21 Pa (0.00906 mm Hg)
  Log Koa (Koawin est  ): 6.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-006 
       Octanol/air (Koa) model:  4.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.97E-005 
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  3.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.1793 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.79
      Log Koc:  1.850 

 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 = 2.032 (BCF = 107.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.84  hours
    Half-Life from Model Lake :      276.9  hours   (11.54 days)

 Removal In Wastewater Treatment:
    Total removal:              16.31  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.86  percent
    Total to Air:                2.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0558          0.459        1000       
   Water     22.4            360          1000       
   Soil      76.4            720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 446 hr

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