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CAS Number: 27676-62-6
SMILES : Oc(c(cc1CN(C(=O)N(C2(=O))Cc(cc(c3O)C(C)(C)C)cc3C(C)(C)C)C(=O)N2Cc(cc(
c4O)C(C)(C)C)cc4C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C
CHEM : 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[3,5-bis(1,1-dimeth
ylethyl)-4-hydroxyphenyl]methyl]-
MOL FOR: C48 H69 N3 O6
MOL WT : 784.10
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) = 15.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 960.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.68E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 6.23E-026 (Modified Grain method)
Subcooled liquid VP: 2.4E-024 mm Hg (25 deg C, Mod-Grain method)
: 3.19E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.998e-012
log Kow used: 15.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.841e-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 : 1.62E-026 atm-m3/mole (1.65E-021 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: 1.208E-016 atm-m3/mole (1.224E-011 Pa-m3/mole)
VP: 4.68E-028 mm Hg (source: MPBPVP)
WS: 4E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.18 (KowWin est)
Log Kaw used: -24.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 39.359
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3819
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.3628 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.9149 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.1326
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9540
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): 3.2E-022 Pa (2.4E-024 mm Hg)
Log Koa (Koawin est ): 39.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.37E+015
Octanol/air (Koa) model: 5.61E+026
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 = 66.4885 E-12 cm3/molecule-sec
Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.930 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: 10.981 (MCI method)
Koc : 5.449E+009 L/kg (Kow method)
Log Koc: 9.736 (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) = -2.1395 days (HL = 0.007252 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: 15.18 (estimated)
Volatilization from Water:
Henry LC: 1.62E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.012E+023 hours (4.217E+021 days)
Half-Life from Model Lake : 1.104E+024 hours (4.6E+022 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 0.0156 3.86 1000
Water 4.88 4.32e+003 1000
Soil 95 8.64e+003 1000
Sediment 0.0837 3.89e+004 0
Persistence Time: 6.16e+003 hr