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CAS Number: 103597-45-1
SMILES : CC(C)(C)CC(C)(C)c1cc(c(c(c1)n2nc3ccccc3n2)O)Cc4c(c(cc(c4)C(C)(C)CC(C)
(C)C)n5nc6ccccc6n5)O
CHEM :
MOL FOR: C41 H50 N6 O2
MOL WT : 658.89
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 12.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 818.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.86E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 2.48E-021 (Modified Grain method)
Subcooled liquid VP: 9.53E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.27E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.469e-010
log Kow used: 12.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6134e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzotriazoles
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.27E-024 atm-m3/mole (3.32E-019 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: 3.608E-014 atm-m3/mole (3.656E-009 Pa-m3/mole)
VP: 1.86E-023 mm Hg (source: MPBPVP)
WS: 4.47E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.46 (KowWin est)
Log Kaw used: -21.874 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 34.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0156
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9325 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2942 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7033
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3501
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): 1.27E-017 Pa (9.53E-020 mm Hg)
Log Koa (Koawin est ): 34.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E+011
Octanol/air (Koa) model: 5.3E+021
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 = 33.2452 E-12 cm3/molecule-sec
Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.861 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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: 11.085 (MCI method)
Koc : 1.674E+008 L/kg (Kow method)
Log Koc: 8.224 (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 = 1.450 (BCF = 28.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6339 days (HL = 430.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.018 (BCF = 1.042)
Log BAF Arnot-Gobas method (upper trophic) = 2.789 (BAF = 615.8)
log Kow used: 12.46 (estimated)
Volatilization from Water:
Henry LC: 3.27E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.596E+020 hours (1.915E+019 days)
Half-Life from Model Lake : 5.014E+021 hours (2.089E+020 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 0.00013 7.72 1000
Water 2.46 4.32e+003 1000
Soil 77.5 8.64e+003 1000
Sediment 20.1 3.89e+004 0
Persistence Time: 1.02e+004 hr