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CAS Number: 68123-13-7
SMILES : BrC(=CC(=N)c1c(O)c2Nc(ccc3)cc3N(CL)(C)(C)C)C(=O)c1c(c2)N
CHEM : Benzenaminium, 3-[(4-amino-6-bromo-5,8-dihydro-1-hydroxy-8-imino-5-ox
o-2-naphthalenyl)amino]-N,N,N-trimethyl-, chloride
MOL FOR: C19 H20 Br1 CL1 N4 O2
MOL WT : 451.75
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 741.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 325.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.97E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 2.62E-017 (Modified Grain method)
Subcooled liquid VP: 4.86E-016 mm Hg (25 deg C, Mod-Grain method)
: 6.48E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8226
log Kow used: -0.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.68033 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Phenols
Schiff Bases
Vinyl/Allyl Ketones
Vinyl/Allyl Halides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.48E-029 atm-m3/mole (2.51E-024 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: 1.424E-023 atm-m3/mole (1.442E-018 Pa-m3/mole)
VP: 1.97E-019 mm Hg (source: MPBPVP)
WS: 8.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.88 (KowWin est)
Log Kaw used: -26.994 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.114
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1414
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9938 (months )
Biowin4 (Primary Survey Model) : 3.0321 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6292
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8987
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): 6.48E-014 Pa (4.86E-016 mm Hg)
Log Koa (Koawin est ): 26.114
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.63E+007
Octanol/air (Koa) model: 3.19E+013
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 = 211.8423 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.606 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec
Half-Life = 46.775 Days (at 7E11 mol/cm3)
Reaction With Nitrate Radicals May Be Important!
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 : 1.345E+004 L/kg (MCI method)
Log Koc: 4.129 (MCI method)
Koc : 4.923 L/kg (Kow method)
Log Koc: 0.692 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1157 days (HL = 0.007661 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8963)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8963)
log Kow used: -0.88 (estimated)
Volatilization from Water:
Henry LC: 2.48E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.018E+025 hours (2.091E+024 days)
Half-Life from Model Lake : 5.474E+026 hours (2.281E+025 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 5.34e-013 1.21 1000
Water 7.64 1.44e+003 1000
Soil 84.5 2.88e+003 1000
Sediment 7.84 1.3e+004 0
Persistence Time: 3.1e+003 hr