Cyclohexane-1,4-dimethanol C8H16O2 structure

C8H16O2 structure
Molecular Formula C8H16O2
Average mass 144.211 Da
Density 1.0±0.1 g/cm3
Boiling Point 286.2±8.0 °C at 760 mmHg
Flash Point 161.1±0.0 °C
Molar Refractivity 40.1±0.3 cm3
Polarizability 15.9±0.5 10-24cm3
Surface Tension 40.6±3.0 dyne/cm
Molar Volume 143.6±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 286.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.0±6.0 kJ/mol
Flash Point: 161.1±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 91.57
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.86
ACD/KOC (pH 7.4): 91.57
Polar Surface Area: 40 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 143.6±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) = 1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 271.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000142 (Modified Grain method)
 MP (exp database): 41-61 deg C
 BP (exp database): 285 deg C
 VP (exp database): 3.08E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000443 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4312
 log Kow used: 1.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4331e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.16E-007 atm-m3/mole
 Group Method: 7.39E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.249E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.49 (KowWin est)
 Log Kaw used: -4.889 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.379
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9963
 Biowin2 (Non-Linear Model) : 0.9607
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2004 (weeks )
 Biowin4 (Primary Survey Model) : 3.8986 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8080
 Biowin6 (MITI Non-Linear Model): 0.8718
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7524
 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): 0.0591 Pa (0.000443 mm Hg)
 Log Koa (Koawin est ): 6.379
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.08E-005 
 Octanol/air (Koa) model: 5.87E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00183 
 Mackay model : 0.00405 
 Octanol/air (Koa) model: 4.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.1941 E-12 cm3/molecule-sec
 Half-Life = 0.505 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.056 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00294 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.445 (BCF = 2.789)
 log Kow used: 1.49 (estimated)

 Volatilization from Water:
 Henry LC: 3.16E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2226 hours (92.76 days)
 Half-Life from Model Lake : 2.439E+004 hours (1016 days)

 Removal In Wastewater Treatment:
 Total removal: 1.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.13 12.1 1000 
 Water 36.9 360 1000 
 Soil 61.9 720 1000 
 Sediment 0.0873 3.24e+003 0 
 Persistence Time: 411 hr




 

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