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CAS Number: 288254-16-0
SMILES : CCCCC(CC)CNc1nc(nc(n1)Nc2ccc(cc2)c3nc4c(o3)ccc(c4)C(C)(C)CC)Nc5ccc(cc
5)c6nc7c(o6)ccc(c7)C(C)(C)CC
CHEM :
MOL FOR: C47 H56 N8 O2
MOL WT : 765.02
------------------------------ 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) = 15.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 923.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.39E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 3.19E-021 (Modified Grain method)
Subcooled liquid VP: 1.23E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.64E-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): 3.613e-014
log Kow used: 15.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.6502e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Melamines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-021 atm-m3/mole (1.05E-016 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: 6.659E-010 atm-m3/mole (6.747E-005 Pa-m3/mole)
VP: 2.39E-023 mm Hg (source: MPBPVP)
WS: 3.61E-014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.74 (KowWin est)
Log Kaw used: -19.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.116
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5678
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.7320 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3235 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.3712
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0183
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): 1.64E-017 Pa (1.23E-019 mm Hg)
Log Koa (Koawin est ): 35.116
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E+011
Octanol/air (Koa) model: 3.21E+022
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 = 255.6541 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.502 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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: 13.431 (MCI method)
Koc : 2.77E+009 L/kg (Kow method)
Log Koc: 9.442 (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) = 3.8776 days (HL = 7544 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = 0.212 (BAF = 1.628)
log Kow used: 15.74 (estimated)
Volatilization from Water:
Henry LC: 1.03E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.572E+018 hours (6.551E+016 days)
Half-Life from Model Lake : 1.715E+019 hours (7.146E+017 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 0.00794 1 1000
Water 5.8 4.32e+003 1000
Soil 94.2 8.64e+003 1000
Sediment 0.0274 3.89e+004 0
Persistence Time: 5.04e+003 hr