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CAS Number: 500008-45-7
SMILES : O=C(NC)c1cc(CL)cc(c1NC(=O)c3cc(Br)nn3c2ncccc2CL)C
CHEM :
MOL FOR: C18 H14 Br1 CL2 N5 O2
MOL WT : 483.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 670.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 292.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47E-013 (Modified Grain method)
Subcooled liquid VP: 1.03E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.37E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3684
log Kow used: 3.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46.773 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Halo Benzamides
Halopyrdines
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-021 atm-m3/mole (1.39E-016 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: 1.898E-015 atm-m3/mole (1.923E-010 Pa-m3/mole)
VP: 1.1E-015 mm Hg (source: MPBPVP)
WS: 0.368 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.98 (KowWin est)
Log Kaw used: -19.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.232
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3627
Biowin2 (Non-Linear Model) : 0.0053
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1848 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9901 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2352
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4871
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): 1.37E-010 Pa (1.03E-012 mm Hg)
Log Koa (Koawin est ): 23.232
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E+004
Octanol/air (Koa) model: 4.19E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.6992 E-12 cm3/molecule-sec
Half-Life = 0.641 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.686 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 490 L/kg (MCI method)
Log Koc: 2.690 (MCI method)
Koc : 1583 L/kg (Kow method)
Log Koc: 3.199 (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 = 2.291 (BCF = 195.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9877 days (HL = 0.1029 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.629 (BCF = 42.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.629 (BAF = 42.53)
log Kow used: 3.98 (estimated)
Volatilization from Water:
Henry LC: 1.37E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.394E+017 hours (3.914E+016 days)
Half-Life from Model Lake : 1.025E+019 hours (4.27E+017 days)
Removal In Wastewater Treatment:
Total removal: 29.16 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 28.84 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 5.19e-009 15.4 1000
Water 6.38 4.32e+003 1000
Soil 93.4 8.64e+003 1000
Sediment 0.219 3.89e+004 0
Persistence Time: 6.71e+003 hr