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CAS Number: 9004-57-3
SMILES : C(#N)c1cc(N(=O)(=O))cc(C(#N))c1N=Nc2ccc(N(CCCC)CCOC(=O)C)cc2C
CHEM : Azo Dye N5
MOL FOR: C23 H24 N6 O4
MOL WT : 448.49
------------------------------ 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) = 5.83
Log Kow (Exper. database match) = 5.50
Exper. Ref: Hou, M et al. (1991)
Log Kow (Exper. database match) = 5.50
Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 591.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 255.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.7E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.93E-011 (Modified Grain method)
Subcooled liquid VP: 1.21E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.61E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.006149
log Kow used: 5.50 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.00059 mg/L ( deg C)
Exper. Ref: YEN,C ET AL. (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0034368 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Hydrazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.03E-016 atm-m3/mole (7.12E-011 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: 3.551E-011 atm-m3/mole (3.598E-006 Pa-m3/mole)
VP: 3.7E-013 mm Hg (source: MPBPVP)
WS: 0.00615 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.50 (exp database)
Log Kaw used: -13.542 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.042
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7332
Biowin2 (Non-Linear Model) : 0.3723
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6823 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0506 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1229
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4768
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): 1.61E-008 Pa (1.21E-010 mm Hg)
Log Koa (Koawin est ): 19.042
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 186
Octanol/air (Koa) model: 2.7E+006
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 = 177.7288 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.722 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 : 1.315E+004 L/kg (MCI method)
Log Koc: 4.119 (MCI method)
Koc : 1.866E+005 L/kg (Kow method)
Log Koc: 5.271 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.601E-001 L/mol-sec
Kb Half-Life at pH 8: 50.094 days
Kb Half-Life at pH 7: 1.371 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0409 days (HL = 0.09101 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.571 (BCF = 37.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.571 (BAF = 37.27)
log Kow used: 5.50 (expkow database)
Volatilization from Water:
Henry LC: 7.03E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.764E+012 hours (7.349E+010 days)
Half-Life from Model Lake : 1.924E+013 hours (8.017E+011 days)
Removal In Wastewater Treatment:
Total removal: 88.28 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.54 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 1.43e-005 1.44 1000
Water 3.58 4.32e+003 1000
Soil 91 8.64e+003 1000
Sediment 5.45 3.89e+004 0
Persistence Time: 8.58e+003 hr