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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