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CAS Number: 101-37-1
SMILES : O(c(nc(OCC=C)nc1OCC=C)n1)CC=C
CHEM : 1,3,5-Triazine, 2,4,6-tris(2-propenyloxy)-
MOL FOR: C12 H15 N3 O3
MOL WT : 249.27
------------------------------ 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) = 5.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000211 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0281 (Modified Grain method)
MP (exp database): 27 deg C
BP (exp database): 120 @ 5 mm Hg deg C
Subcooled liquid VP: 0.000219 mm Hg (25 deg C, Mod-Grain method)
: 0.0293 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.76
log Kow used: 5.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 253.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazines, Aromatic
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.29E-007 atm-m3/mole (4.35E-002 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: 9.106E-005 atm-m3/mole (9.227E+000 Pa-m3/mole)
VP: 0.000211 mm Hg (source: MPBPVP)
WS: 0.76 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.27 (KowWin est)
Log Kaw used: -4.756 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.026
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0341
Biowin2 (Non-Linear Model) : 0.6198
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2281 (months )
Biowin4 (Primary Survey Model) : 3.6619 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8770
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7081
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): 0.0292 Pa (0.000219 mm Hg)
Log Koa (Koawin est ): 10.026
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000103
Octanol/air (Koa) model: 0.00261
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0037
Mackay model : 0.00815
Octanol/air (Koa) model: 0.173
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.0893 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.336 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.600000 E-17 cm3/molecule-sec
Half-Life = 0.318 Days (at 7E11 mol/cm3)
Half-Life = 7.640 Hrs
Fraction sorbed to airborne particulates (phi):
0.00592 (Junge-Pankow, Mackay avg)
0.173 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3991 L/kg (MCI method)
Log Koc: 3.601 (MCI method)
Koc : 6730 L/kg (Kow method)
Log Koc: 3.828 (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 = 2.625 (BCF = 421.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1839 days (HL = 1.527 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.776 (BCF = 597.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.786 (BAF = 611)
log Kow used: 5.27 (estimated)
Volatilization from Water:
Henry LC: 4.29E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2156 hours (89.85 days)
Half-Life from Model Lake : 2.366E+004 hours (985.7 days)
Removal In Wastewater Treatment:
Total removal: 84.60 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.87 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 0.0544 1.98 1000
Water 13.4 1.44e+003 1000
Soil 82.7 2.88e+003 1000
Sediment 3.86 1.3e+004 0
Persistence Time: 1.68e+003 hr