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CAS Number: 122-39-4
SMILES : N(c(cccc1)c1)c(cccc2)c2
CHEM : Benzenamine, N-phenyl-
MOL FOR: C12 H11 N1
MOL WT : 169.23
------------------------------ 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) = 3.29
Log Kow (Exper. database match) = 3.50
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 283.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000971 (Modified Grain method)
VP (Pa, 25 deg C) : 0.129 (Modified Grain method)
MP (exp database): 52.9 deg C
BP (exp database): 302 deg C
VP (exp database): 6.70E-04 mm Hg (8.93E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.00126 mm Hg (25 deg C, exp database VP )
: 0.169 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 63.61
log Kow used: 3.50 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 53 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.697 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-006 atm-m3/mole (1.06E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.69E-06 atm-m3/mole (2.73E-001 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: 3.399E-006 atm-m3/mole (3.444E-001 Pa-m3/mole)
VP: 0.000971 mm Hg (source: MPBPVP)
WS: 63.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.50 (exp database)
Log Kaw used: -3.959 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.459
Log Koa (experimental database): 7.640
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6894
Biowin2 (Non-Linear Model) : 0.9086
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7343 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5050 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1332
Biowin6 (MITI Non-Linear Model): 0.0843
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0403
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): 0.168 Pa (0.00126 mm Hg)
Log Koa (Exp database): 7.640
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E-005
Octanol/air (Koa) model: 1.07E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000645
Mackay model : 0.00143
Octanol/air (Koa) model: 0.000856
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):
0.00104 (Junge-Pankow, Mackay avg)
0.000856 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 825.8 L/kg (MCI method)
Log Koc: 2.917 (MCI method)
Koc : 657.4 L/kg (Kow method)
Log Koc: 2.818 (Kow method)
Experimental Log Koc: 2.78 (database)
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 = 1.976 (BCF = 94.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5824 days (HL = 0.2616 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.393 (BCF = 247)
Log BAF Arnot-Gobas method (upper trophic) = 2.393 (BAF = 247.2)
log Kow used: 3.50 (expkow database)
Volatilization from Water:
Henry LC: 2.69E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 284.5 hours (11.85 days)
Half-Life from Model Lake : 3212 hours (133.8 days)
Removal In Wastewater Treatment:
Total removal: 13.16 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.84 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0616 1.32 1000
Water 18.5 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.844 8.1e+003 0
Persistence Time: 1.03e+003 hr