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CAS Number: 74-31-7

SMILES : N(c(ccc(Nc(cccc1)c1)c2)c2)c(cccc3)c3

CHEM : 1,4-Benzenediamine, N,N -diphenyl-

MOL FOR: C18 H16 N2

MOL WT : 260.34

------------------------------ 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) = 4.04

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

Boiling Pt (deg C): 398.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 143.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.74E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.65E-005 (Modified Grain method)

MP (exp database): 144 deg C

BP (exp database): 220-225 @ 0.5 mm Hg deg C

VP (exp database): 6.35E-09 mm Hg (8.47E-007 Pa) at 25 deg C

Subcooled liquid VP: 9.54E-008 mm Hg (25 deg C, exp database VP )

: 1.27E-005 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 7.353

log Kow used: 4.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5867 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.05E-010 atm-m3/mole (2.08E-005 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: 2.674E-008 atm-m3/mole (2.710E-003 Pa-m3/mole)

VP: 5.74E-007 mm Hg (source: MPBPVP)

WS: 7.35 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.04 (KowWin est)

Log Kaw used: -8.077 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.117

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4123

Biowin2 (Non-Linear Model) : 0.2882

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3980 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2651 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2627

Biowin6 (MITI Non-Linear Model): 0.0031

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6192

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): 1.27E-005 Pa (9.54E-008 mm Hg)

Log Koa (Koawin est ): 12.117

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

Mackay model : 0.236

Octanol/air (Koa) model: 0.321

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.895

Mackay model : 0.95

Octanol/air (Koa) model: 0.963

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):

0.922 (Junge-Pankow, Mackay avg)

0.963 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.189E+004 L/kg (MCI method)

Log Koc: 4.715 (MCI method)

Koc : 1308 L/kg (Kow method)

Log Koc: 3.117 (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 = 2.332 (BCF = 214.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3013 days (HL = 0.4996 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.253 (BCF = 179)

Log BAF Arnot-Gobas method (upper trophic) = 2.253 (BAF = 179)

log Kow used: 4.04 (estimated)

Volatilization from Water:

Henry LC: 2.05E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.608E+006 hours (1.92E+005 days)

Half-Life from Model Lake : 5.027E+007 hours (2.095E+006 days)

Removal In Wastewater Treatment:

Total removal: 31.92 percent

Total biodegradation: 0.34 percent

Total sludge adsorption: 31.59 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 0.00129 1.28 1000

Water 7.71 900 1000

Soil 70.2 1.8e+003 1000

Sediment 22.1 8.1e+003 0

Persistence Time: 2.29e+003 hr

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