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CAS Number: 5915-41-3
SMILES : n(c(nc(n1)NC(C)(C)C)NCC)c1CL
CHEM : 1,3,5-Triazine-2,4-diamine, 6-chloro-N-(1,1-dimethylethyl)-N'-ethyl-
MOL FOR: C9 H16 CL1 N5
MOL WT : 229.71
------------------------------ 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) = 3.27
Log Kow (Exper. database match) = 3.21
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.61E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00215 (Modified Grain method)
MP (exp database): 178 deg C
VP (exp database): 1.12E-06 mm Hg (1.49E-004 Pa) at 25 deg C
Subcooled liquid VP: 3.65E-005 mm Hg (25 deg C, exp database VP )
: 0.00487 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 55.4
log Kow used: 3.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.5 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.437 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazines, Aromatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.94E-009 atm-m3/mole (6.02E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.72E-08 atm-m3/mole (3.77E-003 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: 8.784E-008 atm-m3/mole (8.900E-003 Pa-m3/mole)
VP: 1.61E-005 mm Hg (source: MPBPVP)
WS: 55.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (exp database)
Log Kaw used: -5.818 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.028
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1861
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7571 (months )
Biowin4 (Primary Survey Model) : 2.9233 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0450
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8266
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): 0.00487 Pa (3.65E-005 mm Hg)
Log Koa (Koawin est ): 9.028
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000616
Octanol/air (Koa) model: 0.000262
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0218
Mackay model : 0.047
Octanol/air (Koa) model: 0.0205
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.4729 E-12 cm3/molecule-sec
Half-Life = 1.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.549 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0344 (Junge-Pankow, Mackay avg)
0.0205 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 318.2 L/kg (MCI method)
Log Koc: 2.503 (MCI method)
Koc : 309 L/kg (Kow method)
Log Koc: 2.490 (Kow method)
Experimental Log Koc: 2.32 (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 = 1.268 (BCF = 18.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6457 days (HL = 0.2261 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.782 (BCF = 60.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.782 (BAF = 60.52)
log Kow used: 3.21 (expkow database)
Volatilization from Water:
Henry LC: 3.72E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.386E+004 hours (994 days)
Half-Life from Model Lake : 2.604E+005 hours (1.085E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.93 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.79 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 0.142 23.3 1000
Water 12.7 1.44e+003 1000
Soil 86.9 2.88e+003 1000
Sediment 0.247 1.3e+004 0
Persistence Time: 2.2e+003 hr