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CAS Number: 35231-44-8
SMILES : COc1ccc2C(=CC(=O)Oc2c1)CBr
CHEM :
MOL FOR: C11 H9 Br1 O3
MOL WT : 269.10
------------------------------ 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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 370.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.02E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000669 (Modified Grain method)
Subcooled liquid VP: 4.4E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00587 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 139.7
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46.674 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.42E-008 atm-m3/mole (7.52E-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: 1.272E-008 atm-m3/mole (1.289E-003 Pa-m3/mole)
VP: 5.02E-006 mm Hg (source: MPBPVP)
WS: 140 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -5.518 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8794
Biowin2 (Non-Linear Model) : 0.7450
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7155 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8010 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6280
Biowin6 (MITI Non-Linear Model): 0.2329
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1316
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): 0.00587 Pa (4.4E-005 mm Hg)
Log Koa (Koawin est ): 7.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000511
Octanol/air (Koa) model: 2.44E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0181
Mackay model : 0.0393
Octanol/air (Koa) model: 0.00195
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.0572 E-12 cm3/molecule-sec
Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.849 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.890000 E-17 cm3/molecule-sec
Half-Life = 0.606 Days (at 7E11 mol/cm3)
Half-Life = 14.552 Hrs
Fraction sorbed to airborne particulates (phi):
0.0287 (Junge-Pankow, Mackay avg)
0.00195 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 250.2 L/kg (MCI method)
Log Koc: 2.398 (MCI method)
Koc : 193.7 L/kg (Kow method)
Log Koc: 2.287 (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 = 1.306 (BCF = 20.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7830 days (HL = 0.1648 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.324 (BCF = 21.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.324 (BAF = 21.1)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 7.42E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.295E+004 hours (539.4 days)
Half-Life from Model Lake : 1.414E+005 hours (5890 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 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 0.142 4.09 1000
Water 19.1 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.274 8.1e+003 0
Persistence Time: 1.11e+003 hr