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CAS Number: 91-76-9

SMILES : n(c(nc(n1)c(cccc2)c2)N)c1N

CHEM : 1,3,5-Triazine-2,4-diamine, 6-phenyl-


MOL WT : 187.21

------------------------------ 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) = 1.44

Log Kow (Exper. database match) = 1.36

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 386.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 159.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.24E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.65E-005 (Modified Grain method)

MP (exp database): 226.5 deg C

Subcooled liquid VP: 1.8E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00239 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3500

log Kow used: 1.36 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 600 mg/L (22 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 271.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (amino-meta)


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.11E-011 atm-m3/mole (4.16E-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: 8.727E-012 atm-m3/mole (8.843E-007 Pa-m3/mole)

VP: 1.24E-007 mm Hg (source: MPBPVP)

WS: 3.5E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.36 (exp database)

Log Kaw used: -8.775 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.135

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3285

Biowin2 (Non-Linear Model) : 0.0006

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2917 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3083 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0023

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0568

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): 0.0024 Pa (1.8E-005 mm Hg)

Log Koa (Koawin est ): 10.135

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00125

Octanol/air (Koa) model: 0.00335

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0432

Mackay model : 0.0909

Octanol/air (Koa) model: 0.211

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.6750 E-12 cm3/molecule-sec

Half-Life = 2.910 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 34.926 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0671 (Junge-Pankow, Mackay avg)

0.211 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 707.9 L/kg (MCI method)

Log Koc: 2.850 (MCI method)

Koc : 32.38 L/kg (Kow method)

Log Koc: 1.510 (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 = 0.047 (BCF = 1.115 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8884 days (HL = 0.01293 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.209 (BCF = 1.619)

Log BAF Arnot-Gobas method (upper trophic) = 0.209 (BAF = 1.619)

log Kow used: 1.36 (expkow database)

Volatilization from Water:

Henry LC: 4.11E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.949E+007 hours (8.121E+005 days)

Half-Life from Model Lake : 2.126E+008 hours (8.86E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.000414 69.8 1000

Water 12.1 900 1000

Soil 87.4 1.8e+003 1000

Sediment 0.474 8.1e+003 0

Persistence Time: 1.81e+003 hr

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