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CAS Number: 1878-68-8
SMILES : OC(=O)Cc1ccc(Br)cc1
CHEM : p-Bromophenylacetic acid
MOL FOR: C8 H7 Br1 O2
MOL WT : 215.05
------------------------------ 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) = 2.32
Log Kow (Exper. database match) = 2.31
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 307.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000166 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0222 (Modified Grain method)
MP (exp database): 116 deg C
Subcooled liquid VP: 0.00132 mm Hg (25 deg C, Mod-Grain method)
: 0.176 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 966.6
log Kow used: 2.31 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1721.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.76E-008 atm-m3/mole (1.78E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.859E-008 atm-m3/mole (4.924E-003 Pa-m3/mole)
VP: 0.000166 mm Hg (source: MPBPVP)
WS: 967 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (exp database)
Log Kaw used: -6.143 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.453
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6622
Biowin2 (Non-Linear Model) : 0.3769
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8777 (weeks )
Biowin4 (Primary Survey Model) : 3.7010 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3975
Biowin6 (MITI Non-Linear Model): 0.3341
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5193
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): 0.176 Pa (0.00132 mm Hg)
Log Koa (Koawin est ): 8.453
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-005
Octanol/air (Koa) model: 6.97E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000615
Mackay model : 0.00136
Octanol/air (Koa) model: 0.00554
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.4864 E-12 cm3/molecule-sec
Half-Life = 4.302 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 51.622 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000989 (Junge-Pankow, Mackay avg)
0.00554 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 47.43 L/kg (MCI method)
Log Koc: 1.676 (MCI method)
Koc : 27.13 L/kg (Kow method)
Log Koc: 1.433 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1226 days (HL = 0.7541 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.316 (BCF = 20.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.316 (BAF = 20.72)
log Kow used: 2.31 (expkow database)
Volatilization from Water:
Henry LC: 1.76E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.878E+004 hours (2033 days)
Half-Life from Model Lake : 5.323E+005 hours (2.218E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.66 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.56 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 0.309 103 1000
Water 22.7 360 1000
Soil 76.9 720 1000
Sediment 0.0859 3.24e+003 0
Persistence Time: 687 hr