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CAS Number: 95-70-5

SMILES : Nc(c(cc(N)c1)C)c1

CHEM : 1,4-Benzenediamine, 2-methyl-

MOL FOR: C7 H10 N2

MOL WT : 122.17

------------------------------ 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) = 0.16

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

Boiling Pt (deg C): 270.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 67.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0034 (Modified Grain method)

VP (Pa, 25 deg C) : 0.454 (Modified Grain method)

MP (exp database): 64 deg C

BP (exp database): 273.5 deg C

Subcooled liquid VP: 0.00788 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 7.246e+004

log Kow used: 0.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13847 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (amino-para)

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

Bond Method : 7.43E-010 atm-m3/mole (7.52E-005 Pa-m3/mole)

Group Method: 9.52E-010 atm-m3/mole (9.64E-005 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: 7.543E-009 atm-m3/mole (7.643E-004 Pa-m3/mole)

VP: 0.0034 mm Hg (source: MPBPVP)

WS: 7.25E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.16 (KowWin est)

Log Kaw used: -7.517 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.677

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2766

Biowin2 (Non-Linear Model) : 0.1231

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5844 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3862 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0994

Biowin6 (MITI Non-Linear Model): 0.0581

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3776

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): 1.05 Pa (0.00788 mm Hg)

Log Koa (Koawin est ): 7.677

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

Mackay model : 2.86E-006

Octanol/air (Koa) model: 1.17E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000103

Mackay model : 0.000228

Octanol/air (Koa) model: 0.000933

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.641 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000166 (Junge-Pankow, Mackay avg)

0.000933 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 55.39 L/kg (MCI method)

Log Koc: 1.743 (MCI method)

Koc : 9.341 L/kg (Kow method)

Log Koc: 0.970 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9179 days (HL = 0.01208 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.9425)

Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9425)

log Kow used: 0.16 (estimated)

Volatilization from Water:

Henry LC: 9.52E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.798E+005 hours (2.832E+004 days)

Half-Life from Model Lake : 7.416E+006 hours (3.09E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.00777 1.28 1000

Water 21.6 900 1000

Soil 78.3 1.8e+003 1000

Sediment 0.0983 8.1e+003 0

Persistence Time: 1.38e+003 hr

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