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CAS Number: 553-20-8
SMILES : c1(OCCC)ccc(N(=O)(=O))cc1NC(=O)C
CHEM : Acetamide, N-(5-nitro-2-propoxyphenyl)-
MOL FOR: C11 H14 N2 O4
MOL WT : 238.25
------------------------------ 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) = 2.14
Log Kow (Exper. database match) = 1.60
Exper. Ref: FURST,W & BECHER,M (1990)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 408.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.06E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000121 (Modified Grain method)
MP (exp database): 102.5 deg C
Subcooled liquid VP: 5.17E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000689 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 481.1
log Kow used: 1.60 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 209.38 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.54E-012 atm-m3/mole (2.57E-007 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.904E-010 atm-m3/mole (5.982E-005 Pa-m3/mole)
VP: 9.06E-007 mm Hg (source: MPBPVP)
WS: 481 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (exp database)
Log Kaw used: -9.984 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.584
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6711
Biowin2 (Non-Linear Model) : 0.8866
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3908 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6782 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2619
Biowin6 (MITI Non-Linear Model): 0.0360
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1613
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): 0.000689 Pa (5.17E-006 mm Hg)
Log Koa (Koawin est ): 11.584
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00435
Octanol/air (Koa) model: 0.0942
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.136
Mackay model : 0.258
Octanol/air (Koa) model: 0.883
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9520 E-12 cm3/molecule-sec
Half-Life = 0.895 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.739 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.197 (Junge-Pankow, Mackay avg)
0.883 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 118.4 L/kg (MCI method)
Log Koc: 2.073 (MCI method)
Koc : 114.7 L/kg (Kow method)
Log Koc: 2.060 (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 = 0.723 (BCF = 5.281 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4326 days (HL = 0.03693 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.489 (BCF = 3.081)
Log BAF Arnot-Gobas method (upper trophic) = 0.489 (BAF = 3.081)
log Kow used: 1.60 (expkow database)
Volatilization from Water:
Henry LC: 2.54E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.558E+008 hours (1.482E+007 days)
Half-Life from Model Lake : 3.881E+009 hours (1.617E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 2.2e-005 21.5 1000
Water 16.4 900 1000
Soil 83.4 1.8e+003 1000
Sediment 0.125 8.1e+003 0
Persistence Time: 1.63e+003 hr