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: 1689-84-5
SMILES : Oc1c(Br)cc(C(#N))cc1Br
CHEM : Bromoxynil
MOL FOR: C7 H3 Br2 N1 O1
MOL WT : 276.92
------------------------------ 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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 328.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.31E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000308 (Modified Grain method)
MP (exp database): 190 deg C
VP (exp database): 4.72E-08 mm Hg (6.29E-006 Pa) at 20 deg C
Subcooled liquid VP: 2.02E-006 mm Hg (20 deg C, exp database VP )
: 0.00027 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 43.87
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 130 mg/L (25 deg C)
Exper. Ref: WORTHING,CR & WALKER,SB (1987)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1148.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.60E-010 atm-m3/mole (8.71E-005 Pa-m3/mole)
Group Method: 9.52E-010 atm-m3/mole (9.64E-005 Pa-m3/mole)
Exper Database: 1.32E-10 atm-m3/mole (1.34E-005 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: 1.919E-008 atm-m3/mole (1.944E-003 Pa-m3/mole)
VP: 2.31E-006 mm Hg (source: MPBPVP)
WS: 43.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -8.268 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.658
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8178
Biowin2 (Non-Linear Model) : 0.7813
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2892 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1157 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3742
Biowin6 (MITI Non-Linear Model): 0.1822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7259
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): 0.000269 Pa (2.02E-006 mm Hg)
Log Koa (Koawin est ): 11.658
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0111
Octanol/air (Koa) model: 0.112
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.287
Mackay model : 0.471
Octanol/air (Koa) model: 0.899
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.2096 E-12 cm3/molecule-sec
Half-Life = 51.023 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.379 (Junge-Pankow, Mackay avg)
0.899 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 330.1 L/kg (MCI method)
Log Koc: 2.519 (MCI method)
Koc : 2287 L/kg (Kow method)
Log Koc: 3.359 (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 = 1.904 (BCF = 80.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6260 days (HL = 0.2366 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.856 (BCF = 71.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.856 (BAF = 71.7)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 1.32E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.381E+006 hours (3.075E+005 days)
Half-Life from Model Lake : 8.052E+007 hours (3.355E+006 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 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 0.00107 1.22e+003 1000
Water 13.2 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.245 8.1e+003 0
Persistence Time: 1.76e+003 hr