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CAS Number: 95-56-7
SMILES : Oc(c(ccc1)Br)c1
CHEM : Phenol, 2-bromo-
MOL FOR: C6 H5 Br1 O1
MOL WT : 173.01
------------------------------ 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) = 2.40
Log Kow (Exper. database match) = 2.35
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 223.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.254 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 33.8 (Mean VP of Antoine & Grain methods)
MP (exp database): 5.6 deg C
BP (exp database): 194.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2227
log Kow used: 2.35 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14308 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.23E-007 atm-m3/mole (2.26E-002 Pa-m3/mole)
Group Method: 2.74E-007 atm-m3/mole (2.78E-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: 2.596E-005 atm-m3/mole (2.631E+000 Pa-m3/mole)
VP: 0.254 mm Hg (source: MPBPVP)
WS: 2.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.35 (exp database)
Log Kaw used: -5.040 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.390
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6707
Biowin2 (Non-Linear Model) : 0.4459
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7372 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4843 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4613
Biowin6 (MITI Non-Linear Model): 0.5005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5351
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): 30.5 Pa (0.229 mm Hg)
Log Koa (Koawin est ): 7.390
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E-008
Octanol/air (Koa) model: 6.03E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.55E-006
Mackay model : 7.86E-006
Octanol/air (Koa) model: 0.000482
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.6921 E-12 cm3/molecule-sec
Half-Life = 1.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.243 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.7E-006 (Junge-Pankow, Mackay avg)
0.000482 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 306.5 L/kg (MCI method)
Log Koc: 2.486 (MCI method)
Koc : 246.5 L/kg (Kow method)
Log Koc: 2.392 (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 = 1.218 (BCF = 16.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6971 days (HL = 0.2009 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.339 (BCF = 21.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.339 (BAF = 21.85)
log Kow used: 2.35 (expkow database)
Volatilization from Water:
Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2812 hours (117.2 days)
Half-Life from Model Lake : 3.079E+004 hours (1283 days)
Removal In Wastewater Treatment:
Total removal: 2.75 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.63 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.632 26.5 1000
Water 18.2 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.314 8.1e+003 0
Persistence Time: 1.16e+003 hr