Iodobenzene C6H5I structure – Flashcards

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

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.16
 Log Kow (Exper. database match) = 3.25
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 195.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): -15.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.641 (Mean VP of Antoine & Grain methods)
 MP (exp database): -31.3 deg C
 BP (exp database): 188.4 deg C
 VP (exp database): 1.06E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 69.98
 log Kow used: 3.25 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 340 mg/L (30 deg C)
 Exper. Ref: CHIOU,CT ET AL. (1977)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 85.649 mg/L
 Wat Sol (Exper. database match) = 340.00
 Exper. Ref: CHIOU,CT ET AL. (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.25E-003 atm-m3/mole
 Group Method: 1.69E-003 atm-m3/mole
 Exper Database: 1.25E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.459E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.25 (exp database)
 Log Kaw used: -1.292 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.542
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0199
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7254 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4312 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2377
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5771
 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): 141 Pa (1.06 mm Hg)
 Log Koa (Koawin est ): 4.542
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.12E-008 
 Octanol/air (Koa) model: 8.55E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.67E-007 
 Mackay model : 1.7E-006 
 Octanol/air (Koa) model: 6.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.2856 E-12 cm3/molecule-sec
 Half-Life = 8.320 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 99.839 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.23E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 268
 Log Koc: 2.428 

 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 = 1.803 (BCF = 63.46)
 log Kow used: 3.25 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00125 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.127 hours
 Half-Life from Model Lake : 143 hours (5.957 days)

 Removal In Wastewater Treatment:
 Total removal: 38.65 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 6.93 percent
 Total to Air: 31.62 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.02 233 1000 
 Water 14.2 900 1000 
 Soil 77.2 1.8e+003 1000 
 Sediment 0.571 8.1e+003 0 
 Persistence Time: 629 hr