InChI=1/C19H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h20H,2-19H2,1H3

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	7.60	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.6	ACD/LogD (pH 7.4):	7.6
ACD/BCF (pH 5.5):	351371.75	ACD/BCF (pH 7.4):	351371.75
ACD/KOC (pH 5.5):	324513.91	ACD/KOC (pH 7.4):	324513.91
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	19	Polar Surface Area:	18.46 Å²
Index of Refraction:	1.452	Molar Refractivity:	93.35 cm³
Molar Volume:	346 cm³	Polarizability:	37 10^-24cm³
Surface Tension:	32.2 dyne/cm	Density:	0.868 g/cm³
Flash Point:	156.1 °C	Enthalpy of Vaporization:	76.49 kJ/mol
Boiling Point:	409.8 °C at 760 mmHg	Vapour Pressure:	2E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 7.95E-007 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):  0.0457
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-006  atm-m3/mole
   Group Method:   1.86E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.951E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -3.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5243
   Biowin2 (Non-Linear Model)     :   0.1510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9847  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8029  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8706
   Biowin6 (MITI Non-Linear Model):   0.9239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7821
 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):  0.000106 Pa (7.95E-007 mm Hg)
  Log Koa (Koawin est  ): 10.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.0138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.524 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4909 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2384
      Log Koc:  3.377 

 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 = 3.152 (BCF = 1420)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      547.5  hours   (22.81 days)
    Half-Life from Model Lake :       6118  hours   (254.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.184           5.77         1000       
   Water     4.16            360          1000       
   Soil      30.9            720          1000       
   Sediment  64.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr