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CAS Number: 15299-99-7
SMILES : CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
CHEM : Napropamide
MOL FOR: C17 H21 N1 O2
MOL WT : 271.36
------------------------------ 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) = 3.33
Log Kow (Exper. database match) = 3.36
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 399.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.89E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000385 (Modified Grain method)
MP (exp database): 75 deg C
VP (exp database): 1.72E-07 mm Hg (2.29E-005 Pa) at 25 deg C
Subcooled liquid VP: 5.37E-007 mm Hg (25 deg C, exp database VP )
: 7.16E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 24.24
log Kow used: 3.36 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 73 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.619 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.77E-010 atm-m3/mole (3.82E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.41E-10 atm-m3/mole (8.52E-005 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: 4.257E-008 atm-m3/mole (4.313E-003 Pa-m3/mole)
VP: 2.89E-006 mm Hg (source: MPBPVP)
WS: 24.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (exp database)
Log Kaw used: -7.464 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.824
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9604
Biowin2 (Non-Linear Model) : 0.9836
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4872 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7388 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3336
Biowin6 (MITI Non-Linear Model): 0.1914
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5744
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): 7.16E-005 Pa (5.37E-007 mm Hg)
Log Koa (Koawin est ): 10.824
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0419
Octanol/air (Koa) model: 0.0164
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.602
Mackay model : 0.77
Octanol/air (Koa) model: 0.567
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 232.3993 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.552 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.686 (Junge-Pankow, Mackay avg)
0.567 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3218 L/kg (MCI method)
Log Koc: 3.508 (MCI method)
Koc : 619.7 L/kg (Kow method)
Log Koc: 2.792 (Kow method)
Experimental Log Koc: 2.76 (database)
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 = 1.884 (BCF = 76.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1315 days (HL = 0.7388 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.133 (BCF = 135.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.133 (BAF = 135.8)
log Kow used: 3.36 (expkow database)
Volatilization from Water:
Henry LC: 8.41E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.147E+006 hours (4.778E+004 days)
Half-Life from Model Lake : 1.251E+007 hours (5.213E+005 days)
Removal In Wastewater Treatment:
Total removal: 10.22 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.06 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 0.00553 1.1 1000
Water 11.8 900 1000
Soil 86 1.8e+003 1000
Sediment 2.17 8.1e+003 0
Persistence Time: 1.73e+003 hr