Iodoform (JP15/USP) CHI3 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) = 3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0237 (Modified Grain method)
 MP (exp database): 119 deg C
 BP (exp database): 218 deg C
 Subcooled liquid VP: 0.203 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): 8.583
 log Kow used: 3.03 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 100 mg/L ( deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 121.31 mg/L
 Wat Sol (Exper. database match) = 100.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.06E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.431E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.03 (KowWin est)
 Log Kaw used: -2.903 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.933
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5601
 Biowin2 (Non-Linear Model) : 0.0703
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3291 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2797 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5099
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6702
 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): 27.1 Pa (0.203 mm Hg)
 Log Koa (Koawin est ): 5.933
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.11E-007 
 Octanol/air (Koa) model: 2.1E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4E-006 
 Mackay model : 8.87E-006 
 Octanol/air (Koa) model: 1.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2888 E-12 cm3/molecule-sec
 Half-Life = 37.033 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.44E-006 (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]:
 Total Kb for pH > 8 at 25 deg C : 1.722E-008 L/mol-sec
 Kb Half-Life at pH 8: 1.276E+006 years 
 Kb Half-Life at pH 7: 1.276E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.636 (BCF = 43.28)
 log Kow used: 3.03 (estimated)

 Volatilization from Water:
 Henry LC: 3.06E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 39.99 hours (1.666 days)
 Half-Life from Model Lake : 602.6 hours (25.11 days)

 Removal In Wastewater Treatment:
 Total removal: 7.47 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.77 percent
 Total to Air: 1.58 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.45 889 1000 
 Water 17.7 900 1000 
 Soil 78.4 1.8e+003 1000 
 Sediment 0.431 8.1e+003 0 
 Persistence Time: 1.01e+003 hr