1-Cyclohexyl-2-propanol C9H18O structure

Flashcard maker : Brooke Sharp

Molecular Formula C9H18O
Average mass 142.239 Da
Density 0.9±0.1 g/cm3
Boiling Point 203.3±8.0 °C at 760 mmHg
Flash Point 85.7±8.6 °C
Molar Refractivity 43.1±0.3 cm3
Polarizability 17.1±0.5 10-24cm3
Surface Tension 32.5±3.0 dyne/cm
Molar Volume 158.4±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.9±0.1 g/cm3
Boiling Point: 203.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 85.7±8.6 °C
Index of Refraction: 1.457
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.65
ACD/KOC (pH 5.5): 527.90
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.65
ACD/KOC (pH 7.4): 527.90
Polar Surface Area: 20 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 158.4±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) = 3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 210.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0381 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 675.8
 log Kow used: 3.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2716.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.15E-005 atm-m3/mole
 Group Method: 1.25E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.055E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.04 (KowWin est)
 Log Kaw used: -3.328 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.368
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8386
 Biowin2 (Non-Linear Model) : 0.8915
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0448 (weeks )
 Biowin4 (Primary Survey Model) : 3.7720 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5603
 Biowin6 (MITI Non-Linear Model): 0.6955
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1888
 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): 4.61 Pa (0.0346 mm Hg)
 Log Koa (Koawin est ): 6.368
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.5E-007 
 Octanol/air (Koa) model: 5.73E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.35E-005 
 Mackay model : 5.2E-005 
 Octanol/air (Koa) model: 4.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.7474 E-12 cm3/molecule-sec
 Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.186 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.78E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 44.66
 Log Koc: 1.650 

 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 = 1.639 (BCF = 43.51)
 log Kow used: 3.04 (estimated)

 Volatilization from Water:
 Henry LC: 1.25E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 57.08 hours (2.378 days)
 Half-Life from Model Lake : 722.7 hours (30.11 days)

 Removal In Wastewater Treatment:
 Total removal: 6.68 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 5.89 percent
 Total to Air: 0.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.15 12.4 1000 
 Water 24.7 360 1000 
 Soil 73.7 720 1000 
 Sediment 0.445 3.24e+003 0 
 Persistence Time: 456 hr


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