This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 4776-06-1
SMILES : O=C(Nc(cccc1C(F)(F)F)c1)c(c(O)c(cc2Br)Br)c2
CHEM : Benzamide, 3,5-dibromo-2-hydroxy-N- 3-(trifluoromethyl)phenyl -
MOL FOR: C14 H8 Br2 F3 N1 O2
MOL WT : 439.03
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 478.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.51E-008 (Modified Grain method)
Subcooled liquid VP: 1.41E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.88E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04618
log Kow used: 6.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.309 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Amides
Halo Benzamides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.21E-010 atm-m3/mole (2.24E-005 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.352E-009 atm-m3/mole (2.383E-004 Pa-m3/mole)
VP: 1.88E-010 mm Hg (source: MPBPVP)
WS: 0.0462 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.04 (KowWin est)
Log Kaw used: -8.044 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.084
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1234
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4462 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8780 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0319
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2236
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): 1.88E-006 Pa (1.41E-008 mm Hg)
Log Koa (Koawin est ): 14.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6
Octanol/air (Koa) model: 29.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2432 E-12 cm3/molecule-sec
Half-Life = 4.768 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 57.219 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4821 L/kg (MCI method)
Log Koc: 3.683 (MCI method)
Koc : 1.52E+004 L/kg (Kow method)
Log Koc: 4.182 (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 = 3.652 (BCF = 4487 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3004 days (HL = 1.997 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.826 (BCF = 670.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.912 (BAF = 817.1)
log Kow used: 6.04 (estimated)
Volatilization from Water:
Henry LC: 2.21E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.551E+006 hours (2.313E+005 days)
Half-Life from Model Lake : 6.056E+007 hours (2.523E+006 days)
Removal In Wastewater Treatment:
Total removal: 92.32 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.55 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0243 114 1000
Water 4.12 4.32e+003 1000
Soil 93.8 8.64e+003 1000
Sediment 2.02 3.89e+004 0
Persistence Time: 7.83e+003 hr