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CAS Number: 5332-24-1
SMILES : n(c(c(ccc1)cc2Br)c1)c2
CHEM : Quinoline, 3-bromo-
MOL FOR: C9 H6 Br1 N1
MOL WT : 208.06
------------------------------ 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) = 3.03
Log Kow (Exper. database match) = 3.03
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 284.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 75.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00701 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.935 (Mean VP of Antoine & Grain methods)
MP (exp database): 13.3 deg C
BP (exp database): 275 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 102.8
log Kow used: 3.03 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1957.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Halopyrdines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.74E-007 atm-m3/mole (2.78E-002 Pa-m3/mole)
Group Method: 6.43E-007 atm-m3/mole (6.52E-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: 1.867E-005 atm-m3/mole (1.892E+000 Pa-m3/mole)
VP: 0.00701 mm Hg (source: MPBPVP)
WS: 103 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (exp database)
Log Kaw used: -4.951 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.981
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5382
Biowin2 (Non-Linear Model) : 0.1647
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6034 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3940 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3093
Biowin6 (MITI Non-Linear Model): 0.2214
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2635
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): 0.971 Pa (0.00728 mm Hg)
Log Koa (Koawin est ): 7.981
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E-006
Octanol/air (Koa) model: 2.35E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000112
Mackay model : 0.000247
Octanol/air (Koa) model: 0.00188
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3023 E-12 cm3/molecule-sec
Half-Life = 1.465 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.577 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000179 (Junge-Pankow, Mackay avg)
0.00188 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2478 L/kg (MCI method)
Log Koc: 3.394 (MCI method)
Koc : 425.9 L/kg (Kow method)
Log Koc: 2.629 (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 = 1.666 (BCF = 46.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3004 days (HL = 0.5007 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.864 (BCF = 73.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.864 (BAF = 73.04)
log Kow used: 3.03 (expkow database)
Volatilization from Water:
Henry LC: 6.43E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1315 hours (54.79 days)
Half-Life from Model Lake : 1.447E+004 hours (602.7 days)
Removal In Wastewater Treatment:
Total removal: 5.99 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.83 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 0.829 35.2 1000
Water 16.4 900 1000
Soil 80.5 1.8e+003 1000
Sediment 2.31 8.1e+003 0
Persistence Time: 1.18e+003 hr