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CAS Number: 31274-51-8
SMILES : c1ccc(cc1)c2ccc(cc2)c3nc(nc(n3)c4ccc(cc4)c5ccccc5)c6ccc(cc6)c7ccccc7
CHEM :
MOL FOR: C39 H27 N3
MOL WT : 537.67
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 10.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 792.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.42E-017 (Modified Grain method)
Subcooled liquid VP: 5.33E-016 mm Hg (25 deg C, Mod-Grain method)
: 7.11E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.557e-007
log Kow used: 10.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3767e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazines, Aromatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.48E-013 atm-m3/mole (2.51E-008 Pa-m3/mole)
Group Method: 1.90E-018 atm-m3/mole (1.92E-013 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: 1.349E-013 atm-m3/mole (1.367E-008 Pa-m3/mole)
VP: 1.06E-019 mm Hg (source: MPBPVP)
WS: 5.56E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.38 (KowWin est)
Log Kaw used: -10.994 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.374
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8854
Biowin2 (Non-Linear Model) : 0.0070
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8312 (months )
Biowin4 (Primary Survey Model) : 3.0292 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5487
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1642
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): 7.11E-014 Pa (5.33E-016 mm Hg)
Log Koa (Koawin est ): 21.374
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.22E+007
Octanol/air (Koa) model: 5.81E+008
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 = 17.4765 E-12 cm3/molecule-sec
Half-Life = 0.612 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.344 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1E+010 L/kg (MCI method)
Log Koc: 11.216 (MCI method)
Koc : 3.489E+006 L/kg (Kow method)
Log Koc: 6.543 (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 = 1.949 (BCF = 88.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.0794 days (HL = 1201 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.426 (BCF = 26.7)
Log BAF Arnot-Gobas method (upper trophic) = 5.083 (BAF = 1.211e+005)
log Kow used: 10.38 (estimated)
Volatilization from Water:
Henry LC: 2.48E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.474E+009 hours (2.281E+008 days)
Half-Life from Model Lake : 5.972E+010 hours (2.488E+009 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0732 14.7 1000
Water 1.29 1.44e+003 1000
Soil 34.7 2.88e+003 1000
Sediment 63.9 1.3e+004 0
Persistence Time: 5.22e+003 hr