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CAS Number: 2725-22-6
SMILES : Oc1c(cccc1c2nc(nc(n2)c3ccc(cc3C)C)c4c(cc(cc4)C)C)OCCCCCCCC
CHEM : Phenol, 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octylox
y)-
MOL FOR: C33 H39 N3 O2
MOL WT : 509.70
------------------------------ 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) = 7.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 683.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 298.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.08E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.78E-015 (Modified Grain method)
Subcooled liquid VP: 2.33E-014 mm Hg (25 deg C, Mod-Grain method)
: 3.11E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003318
log Kow used: 7.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.097e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Triazines, Aromatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.63E-014 atm-m3/mole (3.68E-009 Pa-m3/mole)
Group Method: 5.35E-018 atm-m3/mole (5.42E-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: 4.204E-014 atm-m3/mole (4.260E-009 Pa-m3/mole)
VP: 2.08E-017 mm Hg (source: MPBPVP)
WS: 0.000332 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.34 (KowWin est)
Log Kaw used: -11.829 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.169
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0893
Biowin2 (Non-Linear Model) : 0.0663
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8241 (months )
Biowin4 (Primary Survey Model) : 3.1666 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1582
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5448
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): 3.11E-012 Pa (2.33E-014 mm Hg)
Log Koa (Koawin est ): 19.169
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E+005
Octanol/air (Koa) model: 3.62E+006
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 = 63.4406 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.023 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 : 1.491E+009 L/kg (MCI method)
Log Koc: 9.173 (MCI method)
Koc : 1.213E+005 L/kg (Kow method)
Log Koc: 5.084 (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 = 2.842 (BCF = 695 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2531 days (HL = 1.791 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.121 (BCF = 132)
Log BAF Arnot-Gobas method (upper trophic) = 2.646 (BAF = 442.6)
log Kow used: 7.34 (estimated)
Volatilization from Water:
Henry LC: 3.63E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.641E+010 hours (1.517E+009 days)
Half-Life from Model Lake : 3.972E+011 hours (1.655E+010 days)
Removal In Wastewater Treatment:
Total removal: 93.95 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.17 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 0.0316 4.05 1000
Water 1.26 1.44e+003 1000
Soil 31.5 2.88e+003 1000
Sediment 67.2 1.3e+004 0
Persistence Time: 4.97e+003 hr