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CAS Number: 108-45-2

SMILES : Nc(cccc1N)c1

CHEM : 1,3-Benzenediamine

MOL FOR: C6 H8 N2

MOL WT : 108.14

------------------------------ 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) = -0.39

Log Kow (Exper. database match) = -0.33

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

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

Boiling Pt (deg C): 253.58 (Adapted Stein & Brown method)

Melting Pt (deg C): 52.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00188 (Modified Grain method)

VP (Pa, 25 deg C) : 0.251 (Modified Grain method)

MP (exp database): 63.5 deg C

BP (exp database): 285 deg C

VP (exp database): 2.09E-03 mm Hg (2.79E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.00502 mm Hg (25 deg C, exp database VP )

: 0.67 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 2.111e+005

log Kow used: -0.33 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.38e+005 mg/L (20 deg C)

Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 41093 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Anilines (Unhindered)

Anilines (amino-meta)

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

Bond Method : 6.73E-010 atm-m3/mole (6.82E-005 Pa-m3/mole)

Group Method: 8.88E-010 atm-m3/mole (9.00E-005 Pa-m3/mole)

Exper Database: 1.25E-09 atm-m3/mole (1.27E-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: 1.267E-009 atm-m3/mole (1.284E-004 Pa-m3/mole)

VP: 0.00188 mm Hg (source: MPBPVP)

WS: 2.11E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.33 (exp database)

Log Kaw used: -7.292 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.962

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2286

Biowin2 (Non-Linear Model) : 0.0878

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6903 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4750 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1079

Biowin6 (MITI Non-Linear Model): 0.0712

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1013

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): 0.669 Pa (0.00502 mm Hg)

Log Koa (Koawin est ): 6.962

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

Mackay model : 4.48E-006

Octanol/air (Koa) model: 2.25E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000162

Mackay model : 0.000358

Octanol/air (Koa) model: 0.00018

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec

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

Half-Life = 0.642 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00026 (Junge-Pankow, Mackay avg)

0.00018 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.83 L/kg (MCI method)

Log Koc: 1.529 (MCI method)

Koc : 5.004 L/kg (Kow method)

Log Koc: 0.699 (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) = -1.8559 days (HL = 0.01393 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9109)

Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9109)

log Kow used: -0.33 (expkow database)

Volatilization from Water:

Henry LC: 1.25E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 4.871E+005 hours (2.029E+004 days)

Half-Life from Model Lake : 5.314E+006 hours (2.214E+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 0.0106 1.28 1000

Water 25.6 900 1000

Soil 74.3 1.8e+003 1000

Sediment 0.0902 8.1e+003 0

Persistence Time: 1.25e+003 hr

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