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CAS Number: 82678-01-1
SMILES : CC(=O)c1ccc(n1)Br
CHEM :
MOL FOR: C6 H6 Br1 N1 O1
MOL WT : 188.02
------------------------------ 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) = 1.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00799 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07 (Modified Grain method)
Subcooled liquid VP: 0.0172 mm Hg (25 deg C, Mod-Grain method)
: 2.29 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2908
log Kow used: 1.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7365.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.58E-009 atm-m3/mole (6.67E-004 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: 6.797E-007 atm-m3/mole (6.887E-002 Pa-m3/mole)
VP: 0.00799 mm Hg (source: MPBPVP)
WS: 2.91E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.45 (KowWin est)
Log Kaw used: -6.570 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.020
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5545
Biowin2 (Non-Linear Model) : 0.1428
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6252 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4007 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4541
Biowin6 (MITI Non-Linear Model): 0.4238
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1738
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): 2.29 Pa (0.0172 mm Hg)
Log Koa (Koawin est ): 8.020
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-006
Octanol/air (Koa) model: 2.57E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.72E-005
Mackay model : 0.000105
Octanol/air (Koa) model: 0.00205
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.2257 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.030 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.59E-005 (Junge-Pankow, Mackay avg)
0.00205 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.64 L/kg (MCI method)
Log Koc: 1.659 (MCI method)
Koc : 83.7 L/kg (Kow method)
Log Koc: 1.923 (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 = 0.038 (BCF = 1.092 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5796 days (HL = 0.2633 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.553 (BCF = 3.577)
Log BAF Arnot-Gobas method (upper trophic) = 0.553 (BAF = 3.577)
log Kow used: 1.45 (estimated)
Volatilization from Water:
Henry LC: 6.58E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.22E+005 hours (5084 days)
Half-Life from Model Lake : 1.331E+006 hours (5.546E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.0487 4.06 1000
Water 23.8 900 1000
Soil 76 1.8e+003 1000
Sediment 0.0973 8.1e+003 0
Persistence Time: 1.25e+003 hr