1,8-DIIODOOCTANE C8H16I2 structure

C8H16I2 structure
Molecular Formula C8H16I2
Average mass 366.022 Da
Density 1.8±0.1 g/cm3
Boiling Point 332.5±0.0 °C at 760 mmHg
Flash Point 145.5±14.5 °C
Molar Refractivity 65.1±0.3 cm3
Polarizability 25.8±0.5 10-24cm3
Surface Tension 40.0±3.0 dyne/cm
Molar Volume 198.2±3.0 cm3

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

Density: 1.8±0.1 g/cm3
Boiling Point: 332.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 145.5±14.5 °C
Index of Refraction: 1.570
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2494.15
ACD/KOC (pH 5.5): 9399.68
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2494.15
ACD/KOC (pH 7.4): 9399.68
Polar Surface Area: 0 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 198.2±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) = 5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 298.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 32.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00328 (Modified Grain method)
 Subcooled liquid VP: 0.00382 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.05659
 log Kow used: 5.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.2301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.98E-003 atm-m3/mole
 Group Method: 1.02E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.791E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.79 (KowWin est)
 Log Kaw used: -0.914 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.704
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5733
 Biowin2 (Non-Linear Model) : 0.1008
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3903 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3197 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0185
 Biowin6 (MITI Non-Linear Model): 0.0099
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0440
 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): 0.509 Pa (0.00382 mm Hg)
 Log Koa (Koawin est ): 6.704
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.89E-006 
 Octanol/air (Koa) model: 1.24E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000213 
 Mackay model : 0.000471 
 Octanol/air (Koa) model: 9.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.9269 E-12 cm3/molecule-sec
 Half-Life = 1.349 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.192 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000342 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1724
 Log Koc: 3.236 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.135E-011 L/mol-sec
 Kb Half-Life at pH 8: 5.312E+008 years 
 Kb Half-Life at pH 7: 5.312E+009 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.756 (BCF = 570.2)
 log Kow used: 5.79 (estimated)

 Volatilization from Water:
 Henry LC: 0.00102 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.05 hours
 Half-Life from Model Lake : 193.7 hours (8.071 days)

 Removal In Wastewater Treatment:
 Total removal: 91.28 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 89.24 percent
 Total to Air: 1.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.79 32.4 1000 
 Water 4.33 900 1000 
 Soil 48.5 1.8e+003 1000 
 Sediment 46.4 8.1e+003 0 
 Persistence Time: 1.78e+003 hr




 

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