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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

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