1-Iodo-1-methylcyclohexane C7H13I structure

C7H13I structure
Molecular Formula C7H13I
Average mass 224.083 Da
Density 1.5±0.1 g/cm3
Boiling Point 196.2±9.0 °C at 760 mmHg
Flash Point 72.9±13.1 °C
Molar Refractivity 45.3±0.4 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 34.1±5.0 dyne/cm
Molar Volume 145.9±5.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 196.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 72.9±13.1 °C
Index of Refraction: 1.534
Molar Refractivity: 45.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 714.79
ACD/KOC (pH 5.5): 3842.58
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 714.79
ACD/KOC (pH 7.4): 3842.58
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 34.1±5.0 dyne/cm
Molar Volume: 145.9±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) = 4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 198.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.564 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.775
 log Kow used: 4.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 93.218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.33E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.455E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.31 (KowWin est)
 Log Kaw used: -0.265 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.575
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4569
 Biowin2 (Non-Linear Model) : 0.1305
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4918 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3710 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2121
 Biowin6 (MITI Non-Linear Model): 0.0877
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1778
 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): 69.1 Pa (0.518 mm Hg)
 Log Koa (Koawin est ): 4.575
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.34E-008 
 Octanol/air (Koa) model: 9.23E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.57E-006 
 Mackay model : 3.47E-006 
 Octanol/air (Koa) model: 7.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.6728 E-12 cm3/molecule-sec
 Half-Life = 1.603 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.235 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.52E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 393.3
 Log Koc: 2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.842E-012 L/mol-sec
 Kb Half-Life at pH 8: 4.536E+009 years 
 Kb Half-Life at pH 7: 4.536E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.622 (BCF = 418.6)
 log Kow used: 4.31 (estimated)

 Volatilization from Water:
 Henry LC: 0.0133 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.593 hours
 Half-Life from Model Lake : 142.9 hours (5.954 days)

 Removal In Wastewater Treatment:
 Total removal: 88.07 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 30.91 percent
 Total to Air: 56.99 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.63 38.5 1000 
 Water 12.1 900 1000 
 Soil 78.4 1.8e+003 1000 
 Sediment 5.88 8.1e+003 0 
 Persistence Time: 649 hr




 

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