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CAS Number: 66215-27-8
SMILES : n1c(N)nc(N)nc1NC2CC2
CHEM : 1,3,5-Triazine-2,4,6-triamine, N-cyclopropyl-
MOL FOR: C6 H10 N6
MOL WT : 166.19
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 346.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.16E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000154 (Modified Grain method)
MP (exp database): 224.9 deg C
VP (exp database): 3.36E-09 mm Hg (4.48E-007 Pa) at 25 deg C
Subcooled liquid VP: 3.19E-007 mm Hg (25 deg C, exp database VP )
: 4.25E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9669
log Kow used: 0.96 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.3e+004 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (2003); pH 7.1
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 88.484 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (amino-meta)
Triazines
Melamines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.23E-013 atm-m3/mole (3.27E-008 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.65E-14 atm-m3/mole (5.72E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.623E-011 atm-m3/mole (2.658E-006 Pa-m3/mole)
VP: 1.16E-006 mm Hg (source: MPBPVP)
WS: 9.67E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.96 (KowWin est)
Log Kaw used: -11.636 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.596
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0233
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1812 (months )
Biowin4 (Primary Survey Model) : 3.2253 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0866
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2762
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): 4.25E-005 Pa (3.19E-007 mm Hg)
Log Koa (Koawin est ): 12.596
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0705
Octanol/air (Koa) model: 0.968
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.718
Mackay model : 0.849
Octanol/air (Koa) model: 0.987
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2621 E-12 cm3/molecule-sec
Half-Life = 8.475 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 101.701 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.784 (Junge-Pankow, Mackay avg)
0.987 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.73 L/kg (MCI method)
Log Koc: 1.458 (MCI method)
Koc : 8.539 L/kg (Kow method)
Log Koc: 0.931 (Kow method)
Experimental Log Koc: 2.3 (database)
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) = -2.3417 days (HL = 0.004553 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.025 (BCF = 1.058)
Log BAF Arnot-Gobas method (upper trophic) = 0.025 (BAF = 1.058)
log Kow used: 0.96 (estimated)
Volatilization from Water:
Henry LC: 5.65E-014 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.336E+010 hours (5.566E+008 days)
Half-Life from Model Lake : 1.457E+011 hours (6.072E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 4.64e-007 203 1000
Water 26.6 1.44e+003 1000
Soil 73.3 2.88e+003 1000
Sediment 0.0889 1.3e+004 0
Persistence Time: 1.75e+003 hr