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CAS Number: 131860-33-8

SMILES : C(#N)c1ccccc1Oc2ncnc(Oc3ccccc3C(C(=O)OC)=COC)c2

CHEM : ICA5504

MOL FOR: C22 H17 N3 O5

MOL WT : 403.40

------------------------------ 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) = 1.58

Log Kow (Exper. database match) = 2.50

Exper. Ref: TOMLIN,C (1997)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 533.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 228.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.95E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 6.59E-008 (Modified Grain method)

MP (exp database): 116 deg C

VP (exp database): 8.25E-13 mm Hg (1.10E-010 Pa) at 25 deg C

Subcooled liquid VP: 6.55E-012 mm Hg (25 deg C, exp database VP )

: 8.74E-010 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 11.61

log Kow used: 2.50 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 6 mg/L (20 deg C)

Exper. Ref: TOMLIN,C (1997)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 93.623 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Vinyl/Allyl Ethers

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.01E-014 atm-m3/mole (8.11E-009 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 7.30E-14 atm-m3/mole (7.40E-009 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.263E-011 atm-m3/mole (2.293E-006 Pa-m3/mole)

VP: 4.95E-010 mm Hg (source: MPBPVP)

WS: 11.6 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.50 (exp database)

Log Kaw used: -11.525 (exp database)

Log Koa (KOAWIN v1.10 estimate): 14.025

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9531

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2406 (months )

Biowin4 (Primary Survey Model) : 3.5740 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4085

Biowin6 (MITI Non-Linear Model): 0.0671

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0803

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): 8.73E-010 Pa (6.55E-012 mm Hg)

Log Koa (Koawin est ): 14.025

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.44E+003

Octanol/air (Koa) model: 26

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 = 47.1909 E-12 cm3/molecule-sec

Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.720 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec

Half-Life = 0.109 Days (at 7E11 mol/cm3)

Half-Life = 2.619 Hrs

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 : 2812 L/kg (MCI method)

Log Koc: 3.449 (MCI method)

Koc : 1133 L/kg (Kow method)

Log Koc: 3.054 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec

Kb Half-Life at pH 8: 10.614 years

Kb Half-Life at pH 7: 106.143 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.317 (BCF = 20.73 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1741 days (HL = 0.6697 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.479 (BCF = 30.14)

Log BAF Arnot-Gobas method (upper trophic) = 1.479 (BAF = 30.14)

log Kow used: 2.50 (expkow database)

Volatilization from Water:

Henry LC: 7.3E-014 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.611E+010 hours (6.712E+008 days)

Half-Life from Model Lake : 1.757E+011 hours (7.322E+009 days)

Removal In Wastewater Treatment:

Total removal: 3.10 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.99 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 6.48e-006 1.77 1000

Water 8.7 1.44e+003 1000

Soil 89.6 2.88e+003 1000

Sediment 1.74 1.3e+004 0

Persistence Time: 2.89e+003 hr

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