4-Methylcyclohexanemethanol C8H16O structure

Flashcard maker : Gabriela Compton

C8H16O structure
Molecular Formula C8H16O
Average mass 128.212 Da
Density 0.9±0.1 g/cm3
Boiling Point 192.0±8.0 °C at 760 mmHg
Flash Point 80.2±8.6 °C
Molar Refractivity 38.6±0.3 cm3
Polarizability 15.3±0.5 10-24cm3
Surface Tension 30.4±3.0 dyne/cm
Molar Volume 145.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1084 (estimated with error: 41) NIST Spectra mainlib_2698, mainlib_2697, replib_288706

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

Density: 0.9±0.1 g/cm3
Boiling Point: 192.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.8±6.0 kJ/mol
Flash Point: 80.2±8.6 °C
Index of Refraction: 1.445
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.60
ACD/KOC (pH 5.5): 393.30
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.60
ACD/KOC (pH 7.4): 393.30
Polar Surface Area: 20 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 145.0±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) = 2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): -11.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0588 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2024
 log Kow used: 2.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5244.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.63E-006 atm-m3/mole
 Group Method: 6.43E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.901E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.55 (KowWin est)
 Log Kaw used: -3.452 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.002
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8452
 Biowin2 (Non-Linear Model) : 0.9094
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0758 (weeks )
 Biowin4 (Primary Survey Model) : 3.7922 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6455
 Biowin6 (MITI Non-Linear Model): 0.7240
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5141
 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): 7.07 Pa (0.053 mm Hg)
 Log Koa (Koawin est ): 6.002
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.25E-007 
 Octanol/air (Koa) model: 2.47E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.53E-005 
 Mackay model : 3.4E-005 
 Octanol/air (Koa) model: 1.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.5255 E-12 cm3/molecule-sec
 Half-Life = 0.647 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.767 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 25.37
 Log Koc: 1.404 

 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 = 1.260 (BCF = 18.21)
 log Kow used: 2.55 (estimated)

 Volatilization from Water:
 Henry LC: 6.43E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 104.3 hours (4.344 days)
 Half-Life from Model Lake : 1232 hours (51.35 days)

 Removal In Wastewater Treatment:
 Total removal: 3.59 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.13 percent
 Total to Air: 0.36 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.4 15.5 1000 
 Water 26.8 360 1000 
 Soil 71.6 720 1000 
 Sediment 0.202 3.24e+003 0 
 Persistence Time: 447 hr




 

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