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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

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