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CAS Number: 99-92-3
SMILES : O=C(c(ccc(N)c1)c1)C
CHEM : Ethanone, 1-(4-aminophenyl)-
MOL FOR: C8 H9 N1 O1
MOL WT : 135.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.76
Log Kow (Exper. database match) = 0.83
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000432 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0576 (Modified Grain method)
MP (exp database): 106 deg C
BP (exp database): 294 deg C
Subcooled liquid VP: 0.00268 mm Hg (25 deg C, Mod-Grain method)
: 0.358 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.714e+004
log Kow used: 0.83 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3350 mg/L (37 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 81418 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.47E-009 atm-m3/mole (3.51E-004 Pa-m3/mole)
Group Method: 4.45E-009 atm-m3/mole (4.51E-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: 4.483E-009 atm-m3/mole (4.542E-004 Pa-m3/mole)
VP: 0.000432 mm Hg (source: MPBPVP)
WS: 1.71E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.83 (exp database)
Log Kaw used: -6.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.678
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4563
Biowin2 (Non-Linear Model) : 0.2191
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7430 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5221 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3034
Biowin6 (MITI Non-Linear Model): 0.2194
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2949
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): 0.357 Pa (0.00268 mm Hg)
Log Koa (Koawin est ): 7.678
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E-006
Octanol/air (Koa) model: 1.17E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000303
Mackay model : 0.000671
Octanol/air (Koa) model: 0.000935
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.2316 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.307 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000487 (Junge-Pankow, Mackay avg)
0.000935 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.98 L/kg (MCI method)
Log Koc: 1.398 (MCI method)
Koc : 36.16 L/kg (Kow method)
Log Koc: 1.558 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2147 days (HL = 0.06099 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.145 (BCF = 1.396)
Log BAF Arnot-Gobas method (upper trophic) = 0.145 (BAF = 1.396)
log Kow used: 0.83 (expkow database)
Volatilization from Water:
Henry LC: 4.45E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.53E+005 hours (6374 days)
Half-Life from Model Lake : 1.669E+006 hours (6.953E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.036 2.61 1000
Water 28.9 900 1000
Soil 71 1.8e+003 1000
Sediment 0.0895 8.1e+003 0
Persistence Time: 1.13e+003 hr