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CAS Number: 21840-04-0
SMILES : n1c(N)nc(N)nc1NCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C21 H42 N6
MOL WT : 378.61
------------------------------ 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) = 8.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 518.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.42E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 9.9E-009 (Modified Grain method)
Subcooled liquid VP: 9.31E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.24E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002222
log Kow used: 8.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1068e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (amino-meta)
Melamines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.13E-011 atm-m3/mole (5.20E-006 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: 1.664E-007 atm-m3/mole (1.686E-002 Pa-m3/mole)
VP: 7.42E-011 mm Hg (source: MPBPVP)
WS: 0.000222 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.51 (KowWin est)
Log Kaw used: -8.678 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.188
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0160
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0101 (months )
Biowin4 (Primary Survey Model) : 3.1879 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0700
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0311
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): 1.24E-006 Pa (9.31E-009 mm Hg)
Log Koa (Koawin est ): 17.188
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.42
Octanol/air (Koa) model: 3.78E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.8555 E-12 cm3/molecule-sec
Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.791 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.018E+006 L/kg (MCI method)
Log Koc: 6.008 (MCI method)
Koc : 2.775E+005 L/kg (Kow method)
Log Koc: 5.443 (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 = 2.269 (BCF = 185.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0799 days (HL = 0.8319 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.769 (BCF = 5.876)
Log BAF Arnot-Gobas method (upper trophic) = 1.097 (BAF = 12.51)
log Kow used: 8.51 (estimated)
Volatilization from Water:
Henry LC: 5.13E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.221E+007 hours (9.253E+005 days)
Half-Life from Model Lake : 2.423E+008 hours (1.009E+007 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0206 7.58 1000
Water 5.81 1.44e+003 1000
Soil 68.8 2.88e+003 1000
Sediment 25.4 1.3e+004 0
Persistence Time: 3.43e+003 hr