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CAS Number: 608-33-3
SMILES : Oc(c(ccc1)Br)c1Br
CHEM : Phenol, 2,6-dibromo-
MOL FOR: C6 H4 Br2 O1
MOL WT : 251.91
------------------------------ 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) = 3.29
Log Kow (Exper. database match) = 3.36
Exper. Ref: SOTOMATSU,T ET AL. (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0043 (Modified Grain method)
VP (Pa, 25 deg C) : 0.574 (Modified Grain method)
MP (exp database): 56.5 deg C
BP (exp database): 255 deg C
Subcooled liquid VP: 0.00842 mm Hg (25 deg C, Mod-Grain method)
: 1.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 118.6
log Kow used: 3.36 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3536.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.90E-008 atm-m3/mole (9.02E-003 Pa-m3/mole)
Group Method: 1.14E-007 atm-m3/mole (1.16E-002 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: 1.202E-005 atm-m3/mole (1.218E+000 Pa-m3/mole)
VP: 0.0043 mm Hg (source: MPBPVP)
WS: 119 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (exp database)
Log Kaw used: -5.439 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.799
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5227
Biowin2 (Non-Linear Model) : 0.0467
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4269 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2170 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3852
Biowin6 (MITI Non-Linear Model): 0.2904
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6305
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): 1.12 Pa (0.00842 mm Hg)
Log Koa (Koawin est ): 8.799
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.67E-006
Octanol/air (Koa) model: 0.000155
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.65E-005
Mackay model : 0.000214
Octanol/air (Koa) model: 0.0122
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.8778 E-12 cm3/molecule-sec
Half-Life = 3.717 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 44.601 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000155 (Junge-Pankow, Mackay avg)
0.0122 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 501.9 L/kg (MCI method)
Log Koc: 2.701 (MCI method)
Koc : 892.2 L/kg (Kow method)
Log Koc: 2.950 (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 = 1.884 (BCF = 76.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4590 days (HL = 0.3475 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.958 (BCF = 90.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.958 (BAF = 90.72)
log Kow used: 3.36 (expkow database)
Volatilization from Water:
Henry LC: 1.14E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8153 hours (339.7 days)
Half-Life from Model Lake : 8.907E+004 hours (3711 days)
Removal In Wastewater Treatment:
Total removal: 10.22 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.06 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.562 89.2 1000
Water 14.7 900 1000
Soil 84.4 1.8e+003 1000
Sediment 0.407 8.1e+003 0
Persistence Time: 1.46e+003 hr