ChemSpider 2D Image | (1E)-1-Octen-1-ol | C8H16O

(1E)-1-Octen-1-ol

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID4947089

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-Octen-1-ol [ACD/IUPAC Name]
(1E)-1-Octen-1-ol [German] [ACD/IUPAC Name]
(1E)-1-Octén-1-ol [French] [ACD/IUPAC Name]
1-Octen-1-ol, (1E)- [ACD/Index Name]
(1E)-OCT-1-EN-1-OL
60621-20-7 [RN]
oct-1-en-1-ol
octenol

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

Density: 0.8±0.1 g/cm3
Boiling Point: 186.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.2±6.0 kJ/mol
Flash Point: 73.1±12.8 °C
Index of Refraction: 1.449
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.23
ACD/KOC (pH 5.5): 590.58
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.22
ACD/KOC (pH 7.4): 590.47
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 151.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0205  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  204.9
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -2.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9537
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3741  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7517
   Biowin6 (MITI Non-Linear Model):   0.8862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5545
 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):  2.51 Pa (0.0188 mm Hg)
  Log Koa (Koawin est  ): 5.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  4.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  3.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2441 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.8441 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.029 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.812 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.27
      Log Koc:  1.451 

 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 = 1.697 (BCF = 49.82)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.778  hours
    Half-Life from Model Lake :      147.1  hours   (6.128 days)

 Removal In Wastewater Treatment:
    Total removal:              14.20  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.32  percent
    Total to Air:                7.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.822           3.74         1000       
   Water     24.4            208          1000       
   Soil      74.5            416          1000       
   Sediment  0.369           1.87e+003    0          
     Persistence Time: 256 hr

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