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CAS Number: 131807-57-3

SMILES : c1cc(Oc2ccccc2)ccc1C3(C)C(=O)N(Nc4ccccc4)C(=O)O3

CHEM : Famoxadone

MOL FOR: C22 H18 N2 O4

MOL WT : 374.40

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 4.89

Log Kow (Exper. database match) = 4.65

Exper. Ref: TOMLIN,C (1997)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 589.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 254.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.56E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.27E-009 (Modified Grain method)

MP (exp database): 141 deg C

VP (exp database): 4.80E-09 mm Hg (6.40E-007 Pa) at 20 deg C

Subcooled liquid VP: 6.74E-008 mm Hg (20 deg C, exp database VP )

: 8.98E-006 Pa (20 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.4706

log Kow used: 4.65 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 0.052 mg/L (20 deg C)

Exper. Ref: TOMLIN,C (1997)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.976 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Imides

Carbamate Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.58E-012 atm-m3/mole (2.62E-007 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 4.55E-08 atm-m3/mole (4.61E-003 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: 1.001E-011 atm-m3/mole (1.014E-006 Pa-m3/mole)

VP: 9.56E-012 mm Hg (source: MPBPVP)

WS: 0.471 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.65 (exp database)

Log Kaw used: -5.730 (exp database)

Log Koa (KOAWIN v1.10 estimate): 10.380

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7735

Biowin2 (Non-Linear Model) : 0.8600

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1456 (months )

Biowin4 (Primary Survey Model) : 3.2410 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.3964

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2994

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): 8.99E-006 Pa (6.74E-008 mm Hg)

Log Koa (Koawin est ): 10.380

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.334

Octanol/air (Koa) model: 0.00589

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.923

Mackay model : 0.964

Octanol/air (Koa) model: 0.32

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 56.7116 E-12 cm3/molecule-sec

Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.263 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.944 (Junge-Pankow, Mackay avg)

0.32 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.012E+004 L/kg (MCI method)

Log Koc: 4.479 (MCI method)

Koc : 2787 L/kg (Kow method)

Log Koc: 3.445 (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 = 2.735 (BCF = 543.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0490 days (HL = 1.119 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.629 (BCF = 425.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.630 (BAF = 426.9)

log Kow used: 4.65 (expkow database)

Volatilization from Water:

Henry LC: 4.55E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.49E+004 hours (1038 days)

Half-Life from Model Lake : 2.718E+005 hours (1.133E+004 days)

Removal In Wastewater Treatment:

Total removal: 63.62 percent

Total biodegradation: 0.58 percent

Total sludge adsorption: 63.05 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 0.0767 4.53 1000

Water 9.14 1.44e+003 1000

Soil 70 2.88e+003 1000

Sediment 20.8 1.3e+004 0

Persistence Time: 2.25e+003 hr

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