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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