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CAS Number: 619-42-1
SMILES : O=C(OC)c(ccc(c1)Br)c1
CHEM : Benzoic acid, 4-bromo-, methyl ester
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) = 2.72
Log Kow (Exper. database match) = 2.95
Exper. Ref: SOTOMATSU,T ET AL. (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00958 (Modified Grain method)
VP (Pa, 25 deg C) : 1.28 (Modified Grain method)
MP (exp database): 81 deg C
Subcooled liquid VP: 0.0328 mm Hg (25 deg C, Mod-Grain method)
: 4.37 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 110.6
log Kow used: 2.95 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 936.61 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-005 atm-m3/mole (1.40E+000 Pa-m3/mole)
Group Method: 7.56E-006 atm-m3/mole (7.66E-001 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: 2.451E-005 atm-m3/mole (2.483E+000 Pa-m3/mole)
VP: 0.00958 mm Hg (source: MPBPVP)
WS: 111 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (exp database)
Log Kaw used: -3.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.199
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7090
Biowin2 (Non-Linear Model) : 0.9135
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7282 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6129 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6162
Biowin6 (MITI Non-Linear Model): 0.6826
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5466
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): 4.37 Pa (0.0328 mm Hg)
Log Koa (Koawin est ): 6.199
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.86E-007
Octanol/air (Koa) model: 3.88E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.48E-005
Mackay model : 5.49E-005
Octanol/air (Koa) model: 3.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6119 E-12 cm3/molecule-sec
Half-Life = 17.479 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.98E-005 (Junge-Pankow, Mackay avg)
3.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 107.8 L/kg (MCI method)
Log Koc: 2.033 (MCI method)
Koc : 309.9 L/kg (Kow method)
Log Koc: 2.491 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.276E-001 L/mol-sec
Kb Half-Life at pH 8: 62.876 days
Kb Half-Life at pH 7: 1.721 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.613 (BCF = 41.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6631 days (HL = 0.2172 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.657 (BCF = 45.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.657 (BAF = 45.36)
log Kow used: 2.95 (expkow database)
Volatilization from Water:
Henry LC: 7.56E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 115.1 hours (4.794 days)
Half-Life from Model Lake : 1378 hours (57.43 days)
Removal In Wastewater Treatment:
Total removal: 5.68 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.15 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.14 420 1000
Water 23.5 900 1000
Soil 73.2 1.8e+003 1000
Sediment 0.167 8.1e+003 0
Persistence Time: 940 hr