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CAS Number: 5437-45-6
SMILES : BrCC(=O)OCc1ccccc1
CHEM :
MOL FOR: C9 H9 Br1 O2
MOL WT : 229.07
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00517 (Modified Grain method)
VP (Pa, 25 deg C) : 0.689 (Modified Grain method)
Subcooled liquid VP: 0.00807 mm Hg (25 deg C, Mod-Grain method)
: 1.08 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 261.7
log Kow used: 2.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 210.28 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
beta-Halo Ester
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-006 atm-m3/mole (1.65E-001 Pa-m3/mole)
Group Method: 4.55E-007 atm-m3/mole (4.62E-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: 5.954E-006 atm-m3/mole (6.033E-001 Pa-m3/mole)
VP: 0.00517 mm Hg (source: MPBPVP)
WS: 262 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (KowWin est)
Log Kaw used: -4.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.596
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8946
Biowin2 (Non-Linear Model) : 0.7670
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8841 (weeks )
Biowin4 (Primary Survey Model) : 3.7865 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5059
Biowin6 (MITI Non-Linear Model): 0.2156
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1267
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.08 Pa (0.00807 mm Hg)
Log Koa (Koawin est ): 6.596
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.79E-006
Octanol/air (Koa) model: 9.68E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000101
Mackay model : 0.000223
Octanol/air (Koa) model: 7.75E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.8601 E-12 cm3/molecule-sec
Half-Life = 1.825 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.903 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000162 (Junge-Pankow, Mackay avg)
7.75E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.7 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 157.8 L/kg (Kow method)
Log Koc: 2.198 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.518E+001 L/mol-sec
Kb Half-Life at pH 8: 5.473 hours
Kb Half-Life at pH 7: 2.280 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.267 (BCF = 18.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8778 days (HL = 0.01325 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.652 (BCF = 4.491)
Log BAF Arnot-Gobas method (upper trophic) = 0.652 (BAF = 4.491)
log Kow used: 2.42 (estimated)
Volatilization from Water:
Henry LC: 4.55E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1949 hours (81.21 days)
Half-Life from Model Lake : 2.139E+004 hours (891.2 days)
Removal In Wastewater Treatment:
Total removal: 2.91 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.79 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.03 43.8 1000
Water 23.8 360 1000
Soil 73.9 720 1000
Sediment 0.243 3.24e+003 0
Persistence Time: 518 hr