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CAS Number: 40601-76-1
SMILES : O=C3(N(Cc1(c(C)c(O)c(C(C)(C)C)cc1C))C(=O)N(Cc2(c(C)c(O)c(C(C)(C)C)cc2
C))C(=O)N3Cc4(c(C)c(O)c(C(C)(C)C)cc4C))
CHEM : 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[4-(1,1-dimethyleth
yl)-3-hydroxy-2,6-dimethylphenyl]methyl]-
MOL FOR: C42 H57 N3 O6
MOL WT : 699.94
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 15.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 926.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.39E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 8.52E-025 (Modified Grain method)
Subcooled liquid VP: 3.28E-023 mm Hg (25 deg C, Mod-Grain method)
: 4.37E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.189e-011
log Kow used: 15.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.9994e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazines, Aromatic
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-027 atm-m3/mole (1.73E-022 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: 4.950E-016 atm-m3/mole (5.015E-011 Pa-m3/mole)
VP: 6.39E-027 mm Hg (source: MPBPVP)
WS: 1.19E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.28 (KowWin est)
Log Kaw used: -25.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 40.438
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5380
Biowin2 (Non-Linear Model) : 0.0027
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.7361 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.0855 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8646
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1795
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): 4.37E-021 Pa (3.28E-023 mm Hg)
Log Koa (Koawin est ): 40.438
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.86E+014
Octanol/air (Koa) model: 6.73E+027
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 = 90.8947 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.412 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 : 5.686E+009 L/kg (MCI method)
Log Koc: 9.755 (MCI method)
Koc : 6.189E+009 L/kg (Kow method)
Log Koc: 9.792 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.4558 days (HL = 0.0003501 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 15.28 (estimated)
Volatilization from Water:
Henry LC: 1.7E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.112E+023 hours (3.797E+022 days)
Half-Life from Model Lake : 9.94E+024 hours (4.142E+023 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 0.000242 2.82 1000
Water 3.88 4.32e+003 1000
Soil 96.1 8.64e+003 1000
Sediment 0.03 3.89e+004 0
Persistence Time: 8.15e+003 hr