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CAS Number: 607-99-8
SMILES : O(c(c(cc(c1)Br)Br)c1Br)C
CHEM : Benzene, 1,3,5-tribromo-2-methoxy-
MOL FOR: C7 H5 Br3 O1
MOL WT : 344.83
------------------------------ 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) = 4.74
Log Kow (Exper. database match) = 4.48
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000538 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0717 (Modified Grain method)
MP (exp database): 88 deg C
BP (exp database): 298 deg C
Subcooled liquid VP: 0.00217 mm Hg (25 deg C, Mod-Grain method)
: 0.289 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9939
log Kow used: 4.48 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.601 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-005 atm-m3/mole (2.04E+000 Pa-m3/mole)
Group Method: 3.15E-004 atm-m3/mole (3.19E+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: 2.456E-004 atm-m3/mole (2.489E+001 Pa-m3/mole)
VP: 0.000538 mm Hg (source: MPBPVP)
WS: 0.994 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.48 (exp database)
Log Kaw used: -3.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.563
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3843
Biowin2 (Non-Linear Model) : 0.0093
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9710 (months )
Biowin4 (Primary Survey Model) : 2.9668 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3987
Biowin6 (MITI Non-Linear Model): 0.2075
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7437
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): 0.289 Pa (0.00217 mm Hg)
Log Koa (Koawin est ): 7.563
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-005
Octanol/air (Koa) model: 8.97E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000374
Mackay model : 0.000829
Octanol/air (Koa) model: 0.000717
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2503 E-12 cm3/molecule-sec
Half-Life = 8.554 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 102.653 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000602 (Junge-Pankow, Mackay avg)
0.000717 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 401.7 L/kg (MCI method)
Log Koc: 2.604 (MCI method)
Koc : 2878 L/kg (Kow method)
Log Koc: 3.459 (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 = 2.623 (BCF = 419.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2082 days (HL = 16.15 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.311 (BCF = 2047)
Log BAF Arnot-Gobas method (upper trophic) = 3.407 (BAF = 2551)
log Kow used: 4.48 (expkow database)
Volatilization from Water:
Henry LC: 0.000315 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.346 hours
Half-Life from Model Lake : 214 hours (8.918 days)
Removal In Wastewater Treatment:
Total removal: 58.65 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 52.59 percent
Total to Air: 5.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.51 205 1000
Water 12.5 1.44e+003 1000
Soil 82.7 2.88e+003 1000
Sediment 0.305 1.3e+004 0
Persistence Time: 1.01e+003 hr