1-Ethyl-2,4-dimethylcyclohexane C10H20 structure

C10H20 structure
Molecular Formula C10H20
Average mass 140.266 Da
Density 0.8±0.1 g/cm3
Boiling Point 167.3±7.0 °C at 760 mmHg
Flash Point 44.1±11.7 °C
Molar Refractivity 46.4±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 23.0±3.0 dyne/cm
Molar Volume 184.0±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 167.3±7.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.7±0.8 kJ/mol
Flash Point: 44.1±11.7 °C
Index of Refraction: 1.418
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3303.75
ACD/KOC (pH 5.5): 11494.74
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3303.75
ACD/KOC (pH 7.4): 11494.74
Polar Surface Area: 0 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 184.0±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) = 4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 161.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.05 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.526
 log Kow used: 4.92 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.65463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.92E-001 atm-m3/mole
 Group Method: 1.34E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.689E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.92 (KowWin est)
 Log Kaw used: 1.510 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.410
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6808
 Biowin2 (Non-Linear Model) : 0.7344
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8892 (weeks )
 Biowin4 (Primary Survey Model) : 3.6454 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4420
 Biowin6 (MITI Non-Linear Model): 0.3285
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3817
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6135
 BioHC Half-Life (days) : 4.1066

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 372 Pa (2.79 mm Hg)
 Log Koa (Koawin est ): 3.410
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.06E-009 
 Octanol/air (Koa) model: 6.31E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.91E-007 
 Mackay model : 6.45E-007 
 Octanol/air (Koa) model: 5.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.3699 E-12 cm3/molecule-sec
 Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.351 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.68E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1387
 Log Koc: 3.142 

 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 = 3.088 (BCF = 1225)
 log Kow used: 4.92 (estimated)

 Volatilization from Water:
 Henry LC: 0.792 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.209 hours
 Half-Life from Model Lake : 112.5 hours (4.688 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.78 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 46.24 percent
 Total to Air: 53.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.17 16.7 1000 
 Water 30 360 1000 
 Soil 34 720 1000 
 Sediment 28.9 3.24e+003 0 
 Persistence Time: 201 hr




 

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