ChemSpider 2D Image | verbenol | C10H16O

verbenol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID55074

More details:






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

2-Pinen-4-ol (8CI)
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol [ACD/IUPAC Name]
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol [German] [ACD/IUPAC Name]
4,6,6-Triméthylbicyclo[3.1.1]hept-3-én-2-ol [French] [ACD/IUPAC Name]
Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, trans-(-)-
Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, trans-(+)-
Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl- [ACD/Index Name]
verbenol
13040-03-4 [RN]
18881-04-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FEMA No. 3594 [DBID]
NCIOpen2_000769 [DBID]
NSC408848 [DBID]
NSC44159 [DBID]
NSC6833 [DBID]
NSC74539 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 214.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.5±6.0 kJ/mol
Flash Point: 84.5±11.0 °C
Index of Refraction: 1.512
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.74
ACD/KOC (pH 5.5): 1139.01
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.74
ACD/KOC (pH 7.4): 1139.01
Polar Surface Area: 20 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 151.9±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) =  2.73
    Log Kow (Exper. database match) =  3.16
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00792  (Modified Grain method)
    MP  (exp database):  65 deg C
    Subcooled liquid VP: 0.0188 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  480.4
       log Kow used: 3.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  701.8 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 :   6.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.302E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (exp database)
  Log Kaw used:  -3.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6499
   Biowin2 (Non-Linear Model)     :   0.5601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5525
   Biowin6 (MITI Non-Linear Model):   0.3702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3207
 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  ): 6.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  1.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  9.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0905 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 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): 6.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.21
      Log Koc:  1.780 

 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 = 1.733 (BCF = 54.1)
       log Kow used: 3.16 (expkow database)

 Volatilization from Water:
    Henry LC:  6.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      105.1  hours   (4.377 days)
    Half-Life from Model Lake :       1249  hours   (52.06 days)

 Removal In Wastewater Treatment:
    Total removal:               7.66  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.15  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0555          0.514        1000       
   Water     24.9            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.564           3.24e+003    0          
     Persistence Time: 454 hr




                    

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