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CAS Number: 29632-74-4
SMILES : c1cc(c(cc1I)F)N
CHEM :
MOL FOR: C6 H5 F1 I1 N1
MOL WT : 237.02
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00832 (Modified Grain method)
VP (Pa, 25 deg C) : 1.11 (Modified Grain method)
Subcooled liquid VP: 0.0167 mm Hg (25 deg C, Mod-Grain method)
: 2.22 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 228.3
log Kow used: 2.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1017.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.15E-007 atm-m3/mole (5.22E-002 Pa-m3/mole)
Group Method: 1.94E-006 atm-m3/mole (1.97E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.137E-005 atm-m3/mole (1.152E+000 Pa-m3/mole)
VP: 0.00832 mm Hg (source: MPBPVP)
WS: 228 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (KowWin est)
Log Kaw used: -4.677 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.117
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1677
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0886 (months )
Biowin4 (Primary Survey Model) : 3.2838 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4927
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2720
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): 2.23 Pa (0.0167 mm Hg)
Log Koa (Koawin est ): 7.117
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-006
Octanol/air (Koa) model: 3.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.87E-005
Mackay model : 0.000108
Octanol/air (Koa) model: 0.000257
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.0022 E-12 cm3/molecule-sec
Half-Life = 0.891 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.694 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.82E-005 (Junge-Pankow, Mackay avg)
0.000257 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 184.5 L/kg (MCI method)
Log Koc: 2.266 (MCI method)
Koc : 179.1 L/kg (Kow method)
Log Koc: 2.253 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.279 (BCF = 19.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8216 days (HL = 0.1508 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.282 (BCF = 19.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.282 (BAF = 19.15)
log Kow used: 2.44 (estimated)
Volatilization from Water:
Henry LC: 1.94E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 466.2 hours (19.42 days)
Half-Life from Model Lake : 5215 hours (217.3 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.83 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.568 21.4 1000
Water 18.9 1.44e+003 1000
Soil 80.3 2.88e+003 1000
Sediment 0.219 1.3e+004 0
Persistence Time: 1.4e+003 hr