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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