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CAS Number: 108-86-1
SMILES : c(cccc1)(c1)Br
CHEM : Benzene, bromo-
MOL FOR: C6 H5 Br1
MOL WT : 157.01
------------------------------ 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) = 2.88
Log Kow (Exper. database match) = 2.99
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 162.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.03 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 404 (Mean VP of Antoine & Grain methods)
MP (exp database): -30.6 deg C
BP (exp database): 156.0 deg C
VP (exp database): 4.18E+00 mm Hg (5.57E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 197.4
log Kow used: 2.99 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 446 mg/L (30 deg C)
Exper. Ref: CHIOU,CT ET AL. (1977)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 456.81 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-003 atm-m3/mole (2.17E+002 Pa-m3/mole)
Group Method: 2.23E-003 atm-m3/mole (2.26E+002 Pa-m3/mole)
Exper Database: 2.47E-03 atm-m3/mole (2.50E+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: 3.171E-003 atm-m3/mole (3.213E+002 Pa-m3/mole)
VP: 3.03 mm Hg (source: MPBPVP)
WS: 197 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.99 (exp database)
Log Kaw used: -0.996 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.986
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6905
Biowin2 (Non-Linear Model) : 0.7110
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7382 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4726 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4529
Biowin6 (MITI Non-Linear Model): 0.5239
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5771
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): 557 Pa (4.18 mm Hg)
Log Koa (Koawin est ): 3.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.38E-009
Octanol/air (Koa) model: 2.38E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.94E-007
Mackay model : 4.31E-007
Octanol/air (Koa) model: 1.9E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2274 E-12 cm3/molecule-sec
Half-Life = 8.714 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 104.569 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.13E-007 (Junge-Pankow, Mackay avg)
1.9E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 233.9 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 393.2 L/kg (Kow method)
Log Koc: 2.595 (Kow method)
Experimental Log Koc: 2.49 (database)
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 = 1.640 (BCF = 43.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3234 days (HL = 0.4749 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.325 (BCF = 21.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.325 (BAF = 21.13)
log Kow used: 2.99 (expkow database)
Volatilization from Water:
Henry LC: 0.00247 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.576 hours
Half-Life from Model Lake : 122.3 hours (5.094 days)
Removal In Wastewater Treatment:
Total removal: 51.73 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 3.99 percent
Total to Air: 47.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 21.2 333 1000
Water 27.5 900 1000
Soil 50.9 1.8e+003 1000
Sediment 0.371 8.1e+003 0
Persistence Time: 308 hr