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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

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