Phosphorus triiodide I3P structure

I3P structure
Molecular Formula I3P
Average mass 411.687 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 14 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 621.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 260.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.47E-014 (Modified Grain method)
 Subcooled liquid VP: 2.04E-011 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): 2.541
 log Kow used: 3.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 428.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.94E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.166E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.52 (KowWin est)
 Log Kaw used: -2.101 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.621
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5516
 Biowin2 (Non-Linear Model) : 0.0553
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2894 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2538 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5126
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 2.72E-009 Pa (2.04E-011 mm Hg)
 Log Koa (Koawin est ): 5.621
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.1E+003 
 Octanol/air (Koa) model: 1.03E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 8.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 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 = 2.013 (BCF = 102.9)
 log Kow used: 3.52 (estimated)

 Volatilization from Water:
 Henry LC: 0.000194 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.194 hours
 Half-Life from Model Lake : 259.5 hours (10.81 days)

 Removal In Wastewater Treatment:
 Total removal: 20.48 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 12.78 percent
 Total to Air: 7.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.727 1e+005 1000 
 Water 7.44 900 1000 
 Soil 91.3 1.8e+003 1000 
 Sediment 0.565 8.1e+003 0 
 Persistence Time: 1.8e+003 hr




 

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