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CAS Num: 000551-93-9
SMILES : O=C(c(c(N)ccc1)c1)C
CHEM : Ethanone, 1-(2-aminophenyl)-
MOL FOR: C8 H9 N1 O1
MOL WT : 135.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.57
Log Kow (Exper. database match) = 1.63
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.0258 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.44 (Mean VP of Antoine & Grain methods)
MP (exp database): 20 deg C
BP (exp database): 251 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3555
log Kow used: 1.63 (expkow database)
no-melting pt equation used
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: 1.291E-006 atm-m3/mole (1.308E-001 Pa-m3/mole)
VP: 0.0258 mm Hg (source: MPBPVP)
WS: 3.56E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (exp database)
Log Kaw used: -6.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.478
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): 3.37 Pa (0.0253 mm Hg)
Log Koa (Koawin est ): 8.478
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E-007
Octanol/air (Koa) model: 7.38E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.21E-005
Mackay model : 7.11E-005
Octanol/air (Koa) model: 0.00587
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):
5.16E-005 (Junge-Pankow, Mackay avg)
0.00587 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25.49 L/kg (MCI method)
Log Koc: 1.406 (MCI method)
Koc : 100.2 L/kg (Kow method)
Log Koc: 2.001 (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 = 0.157 (BCF = 1.437 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9688 days (HL = 0.1074 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.635 (BCF = 4.319)
Log BAF Arnot-Gobas method (upper trophic) = 0.635 (BAF = 4.319)
log Kow used: 1.63 (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: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 0.0358 2.61 1000
Water 28.7 900 1000
Soil 71.1 1.8e+003 1000
Sediment 0.0896 8.1e+003 0
Persistence Time: 1.13e+003 hr