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CAS Number: 118-79-6
SMILES : Oc(c(cc(c1)Br)Br)c1Br
CHEM : Phenol, 2,4,6-tribromo-
MOL FOR: C6 H3 Br3 O1
MOL WT : 330.80
------------------------------ 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) = 4.18
Log Kow (Exper. database match) = 4.13
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000303 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0404 (Modified Grain method)
MP (exp database): 95.5 deg C
BP (exp database): 286 deg C
Subcooled liquid VP: 0.00146 mm Hg (25 deg C, Mod-Grain method)
: 0.195 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.127
log Kow used: 4.13 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 70 mg/L (15 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 788.17 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.55E-008 atm-m3/mole (3.59E-003 Pa-m3/mole)
Group Method: 4.77E-008 atm-m3/mole (4.83E-003 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: 1.445E-005 atm-m3/mole (1.464E+000 Pa-m3/mole)
VP: 0.000303 mm Hg (source: MPBPVP)
WS: 9.13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.13 (exp database)
Log Kaw used: -5.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.968
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3748
Biowin2 (Non-Linear Model) : 0.0030
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1165 (months )
Biowin4 (Primary Survey Model) : 2.9496 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3090
Biowin6 (MITI Non-Linear Model): 0.1432
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): 0.195 Pa (0.00146 mm Hg)
Log Koa (Koawin est ): 9.968
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E-005
Octanol/air (Koa) model: 0.00228
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000556
Mackay model : 0.00123
Octanol/air (Koa) model: 0.154
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.4749 E-12 cm3/molecule-sec
Half-Life = 22.525 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):
0.000894 (Junge-Pankow, Mackay avg)
0.154 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 805.2 L/kg (MCI method)
Log Koc: 2.906 (MCI method)
Koc : 2379 L/kg (Kow method)
Log Koc: 3.376 (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 = 2.392 (BCF = 246.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2947 days (HL = 0.5074 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.271 (BCF = 186.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.272 (BAF = 186.9)
log Kow used: 4.13 (expkow database)
Volatilization from Water:
Henry LC: 4.77E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.233E+004 hours (930.3 days)
Half-Life from Model Lake : 2.437E+005 hours (1.015E+004 days)
Removal In Wastewater Treatment:
Total removal: 36.33 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 35.96 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 0.201 540 1000
Water 10.3 1.44e+003 1000
Soil 89 2.88e+003 1000
Sediment 0.525 1.3e+004 0
Persistence Time: 2.57e+003 hr