1-Chloro-1-ethylcyclohexane C8H15Cl structure – Flashcards

Flashcard maker : Millie Miller

Molecular Formula C8H15Cl
Average mass 146.658 Da
Density 1.0±0.1 g/cm3
Boiling Point 182.3±9.0 °C at 760 mmHg
Flash Point 54.3±4.5 °C
Molar Refractivity 41.9±0.4 cm3
Polarizability 16.6±0.5 10-24cm3
Surface Tension 28.5±5.0 dyne/cm
Molar Volume 154.1±5.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule

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

Density: 1.0±0.1 g/cm3
Boiling Point: 182.3±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 54.3±4.5 °C
Index of Refraction: 1.456
Molar Refractivity: 41.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 917.44
ACD/KOC (pH 5.5): 4594.24
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 917.44
ACD/KOC (pH 7.4): 4594.24
Polar Surface Area: 0 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 28.5±5.0 dyne/cm
Molar Volume: 154.1±5.0 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) = 4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 153.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.35 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 16.67
 log Kow used: 4.30 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 109.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.63E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.878E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.30 (KowWin est)
 Log Kaw used: 0.031 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.269
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3824
 Biowin2 (Non-Linear Model) : 0.0660
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4898 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3821 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4930
 Biowin6 (MITI Non-Linear Model): 0.4214
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1665
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 407 Pa (3.05 mm Hg)
 Log Koa (Koawin est ): 4.269
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.38E-009 
 Octanol/air (Koa) model: 4.56E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.66E-007 
 Mackay model : 5.9E-007 
 Octanol/air (Koa) model: 3.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.6381 E-12 cm3/molecule-sec
 Half-Life = 1.400 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.804 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.28E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 781.2
 Log Koc: 2.893 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.998E-016 L/mol-sec
 Kb Half-Life at pH 8: 2.746E+013 years 
 Kb Half-Life at pH 7: 2.746E+014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.612 (BCF = 408.8)
 log Kow used: 4.30 (estimated)

 Volatilization from Water:
 Henry LC: 0.0263 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.263 hours
 Half-Life from Model Lake : 115.3 hours (4.805 days)

 Removal In Wastewater Treatment:
 Total removal: 93.17 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 28.80 percent
 Total to Air: 64.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.72 33.6 1000 
 Water 15.7 900 1000 
 Soil 72.1 1.8e+003 1000 
 Sediment 7.47 8.1e+003 0 
 Persistence Time: 497 hr




 

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