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CAS Number: 3333-62-8
SMILES : c1ccccc1C2=Cc3ccc(cc3OC2(=O))n4nc5ccc6ccccc6c5n4
CHEM : 2H-1-Benzopyran-2-one, 7-(2H-naphtho[1,2-d]triazol-2-yl)-3-phenyl-
MOL FOR: C25 H15 N3 O2
MOL WT : 389.42
------------------------------ 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) = 5.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 615.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 266.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.32E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 8.42E-012 (Modified Grain method)
Subcooled liquid VP: 2.84E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.78E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.006883
log Kow used: 5.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.017537 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Benzotriazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.01E-015 atm-m3/mole (3.05E-010 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: 4.705E-012 atm-m3/mole (4.767E-007 Pa-m3/mole)
VP: 6.32E-014 mm Hg (source: MPBPVP)
WS: 0.00688 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.39 (KowWin est)
Log Kaw used: -12.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.300
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8644
Biowin2 (Non-Linear Model) : 0.9664
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5008 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5198 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0186
Biowin6 (MITI Non-Linear Model): 0.0104
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1834
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): 3.79E-009 Pa (2.84E-011 mm Hg)
Log Koa (Koawin est ): 18.300
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 792
Octanol/air (Koa) model: 4.9E+005
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 = 37.5326 E-12 cm3/molecule-sec
Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.420 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec
Half-Life = 0.045 Days (at 7E11 mol/cm3)
Half-Life = 1.091 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 : 6.199E+005 L/kg (MCI method)
Log Koc: 5.792 (MCI method)
Koc : 8199 L/kg (Kow method)
Log Koc: 3.914 (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 = 3.224 (BCF = 1674 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3944 days (HL = 2.48 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.973 (BCF = 940.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.005 (BAF = 1012)
log Kow used: 5.39 (estimated)
Volatilization from Water:
Henry LC: 3.01E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.838E+011 hours (1.599E+010 days)
Half-Life from Model Lake : 4.187E+012 hours (1.745E+011 days)
Removal In Wastewater Treatment:
Total removal: 86.73 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 85.99 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 0.000636 0.941 1000
Water 2.73 900 1000
Soil 45.3 1.8e+003 1000
Sediment 52 8.1e+003 0
Persistence Time: 3.54e+003 hr