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CAS Number: 8003-22-3
SMILES : c1ccc2nc(C3C(=O)c4ccccc4C3(=O))ccc2c1
CHEM : C.I. Solvent Yellow 33
MOL FOR: C18 H11 N1 O2
MOL WT : 273.29
------------------------------ 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) = 4.21
Log Kow (Exper. database match) = 4.10
Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.37E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.15E-007 (Modified Grain method)
MP (exp database): 241 deg C
Subcooled liquid VP: 5.14E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.85E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.516
log Kow used: 4.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.169 mg/L (25 deg C)
Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1059.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.12E-014 atm-m3/mole (6.20E-009 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: 1.545E-010 atm-m3/mole (1.565E-005 Pa-m3/mole)
VP: 2.37E-009 mm Hg (source: MPBPVP)
WS: 5.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.10 (exp database)
Log Kaw used: -11.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.702
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6858
Biowin2 (Non-Linear Model) : 0.2313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4754 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3405 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2070
Biowin6 (MITI Non-Linear Model): 0.0968
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9834
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): 6.85E-005 Pa (5.14E-007 mm Hg)
Log Koa (Koawin est ): 15.702
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0438
Octanol/air (Koa) model: 1.24E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.613
Mackay model : 0.778
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.9682 E-12 cm3/molecule-sec
Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.431 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.695 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4866 L/kg (MCI method)
Log Koc: 3.687 (MCI method)
Koc : 3838 L/kg (Kow method)
Log Koc: 3.584 (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 = 1.787 (BCF = 61.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0449 days (HL = 0.9018 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.471 (BCF = 295.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.471 (BAF = 295.7)
log Kow used: 4.10 (expkow database)
Volatilization from Water:
Henry LC: 6.12E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.582E+010 hours (6.59E+008 days)
Half-Life from Model Lake : 1.725E+011 hours (7.189E+009 days)
Removal In Wastewater Treatment:
Total removal: 34.83 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 34.47 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 4.44e-006 8.86 1000
Water 10.8 900 1000
Soil 86.1 1.8e+003 1000
Sediment 3.04 8.1e+003 0
Persistence Time: 1.9e+003 hr