1,1-Diiodo-2-methylpropane C4H8I2 structure

C4H8I2 structure
Molecular Formula C4H8I2
Average mass 309.915 Da
Density 2.3±0.1 g/cm3
Boiling Point 201.1±8.0 °C at 760 mmHg
Flash Point 81.7±13.9 °C
Molar Refractivity 46.4±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 39.8±3.0 dyne/cm
Molar Volume 133.0±3.0 cm3

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

Density: 2.3±0.1 g/cm3
Boiling Point: 201.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 81.7±13.9 °C
Index of Refraction: 1.616
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 201.07
ACD/KOC (pH 5.5): 1550.07
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 201.07
ACD/KOC (pH 7.4): 1550.07
Polar Surface Area: 0 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 133.0±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) = 3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 209.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): -21.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.326 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.8
 log Kow used: 3.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 76.951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.60E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.704E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.68 (KowWin est)
 Log Kaw used: -1.406 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.086
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6000
 Biowin2 (Non-Linear Model) : 0.1991
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5143 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4006 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3104
 Biowin6 (MITI Non-Linear Model): 0.0014
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3452
 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): 40.3 Pa (0.302 mm Hg)
 Log Koa (Koawin est ): 5.086
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.45E-008 
 Octanol/air (Koa) model: 2.99E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.69E-006 
 Mackay model : 5.96E-006 
 Octanol/air (Koa) model: 2.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.8972 E-12 cm3/molecule-sec
 Half-Life = 5.638 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 67.652 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.33E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 106.8
 Log Koc: 2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.517E-011 L/mol-sec
 Kb Half-Life at pH 8: 1.447E+009 years 
 Kb Half-Life at pH 7: 1.447E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.130 (BCF = 135)
 log Kow used: 3.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.00096 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.87 hours
 Half-Life from Model Lake : 178.9 hours (7.455 days)

 Removal In Wastewater Treatment:
 Total removal: 39.66 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 15.45 percent
 Total to Air: 24.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.45 135 1000 
 Water 10.7 900 1000 
 Soil 83.6 1.8e+003 1000 
 Sediment 1.19 8.1e+003 0 
 Persistence Time: 843 hr




 

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