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CAS Number: 1912-24-9
SMILES : n(c(nc(n1)NC(C)C)NCC)c1CL
CHEM : 1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)-
MOL FOR: C8 H14 CL1 N5
MOL WT : 215.69
------------------------------ 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) = 2.82
Log Kow (Exper. database match) = 2.61
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.86E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00381 (Modified Grain method)
MP (exp database): 173 deg C
VP (exp database): 2.89E-07 mm Hg (3.85E-005 Pa) at 25 deg C
Subcooled liquid VP: 8.41E-006 mm Hg (25 deg C, exp database VP )
: 0.00112 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 214.1
log Kow used: 2.61 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 34.7 mg/L (26 deg C)
Exper. Ref: WARD,TM & WEBER,JB (1968)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.995 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazines, Aromatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.47E-009 atm-m3/mole (4.53E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.36E-09 atm-m3/mole (2.39E-004 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: 3.791E-008 atm-m3/mole (3.841E-003 Pa-m3/mole)
VP: 2.86E-005 mm Hg (source: MPBPVP)
WS: 214 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.61 (exp database)
Log Kaw used: -7.016 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.626
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0045
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0002 (months )
Biowin4 (Primary Survey Model) : 3.0969 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1219
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5787
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): 0.00112 Pa (8.41E-006 mm Hg)
Log Koa (Koawin est ): 9.626
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00268
Octanol/air (Koa) model: 0.00104
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0881
Mackay model : 0.176
Octanol/air (Koa) model: 0.0766
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3476 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.693 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.132 (Junge-Pankow, Mackay avg)
0.0766 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 224.5 L/kg (MCI method)
Log Koc: 2.351 (MCI method)
Koc : 143.9 L/kg (Kow method)
Log Koc: 2.158 (Kow method)
Experimental Log Koc: 2.24 (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 = 0.872 (BCF = 7.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9321 days (HL = 0.1169 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.276 (BCF = 18.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.276 (BAF = 18.89)
log Kow used: 2.61 (expkow database)
Volatilization from Water:
Henry LC: 2.36E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.643E+005 hours (1.518E+004 days)
Half-Life from Model Lake : 3.975E+006 hours (1.656E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.45 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.34 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 0.0121 9.39 1000
Water 12.6 1.44e+003 1000
Soil 87.2 2.88e+003 1000
Sediment 0.175 1.3e+004 0
Persistence Time: 2.46e+003 hr