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CAS Number: 709-98-8
SMILES : CCC(=O)Nc1ccc(CL)c(CL)c1
CHEM : Propanil
MOL FOR: C9 H9 CL2 N1 O1
MOL WT : 218.08
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.88
Log Kow (Exper. database match) = 3.07
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 354.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.82E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00376 (Modified Grain method)
MP (exp database): 92 deg C
BP (exp database): 351 deg C
VP (exp database): 9.08E-07 mm Hg (1.21E-004 Pa) at 25 deg C
Subcooled liquid VP: 4.18E-006 mm Hg (25 deg C, exp database VP )
: 0.000557 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 84.18
log Kow used: 3.07 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 152 mg/L (25 deg C)
Exper. Ref: USDA PESTICIDE PROPERTIES DATABASE
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 144.13 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.50E-009 atm-m3/mole (4.56E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.71E-09 atm-m3/mole (1.73E-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: 9.613E-008 atm-m3/mole (9.740E-003 Pa-m3/mole)
VP: 2.82E-005 mm Hg (source: MPBPVP)
WS: 84.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.07 (exp database)
Log Kaw used: -7.155 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.225
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4890
Biowin2 (Non-Linear Model) : 0.1934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2498 (months )
Biowin4 (Primary Survey Model) : 3.4078 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2768
Biowin6 (MITI Non-Linear Model): 0.0749
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8762
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): 0.000557 Pa (4.18E-006 mm Hg)
Log Koa (Koawin est ): 10.225
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00538
Octanol/air (Koa) model: 0.00412
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.163
Mackay model : 0.301
Octanol/air (Koa) model: 0.248
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7811 E-12 cm3/molecule-sec
Half-Life = 2.829 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.945 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.232 (Junge-Pankow, Mackay avg)
0.248 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 175.9 L/kg (MCI method)
Log Koc: 2.245 (MCI method)
Koc : 396.1 L/kg (Kow method)
Log Koc: 2.598 (Kow method)
Experimental Log Koc: 2.17 (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 = 1.693 (BCF = 49.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3516 days (HL = 0.4451 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.869 (BCF = 73.95)
Log BAF Arnot-Gobas method (upper trophic) = 1.869 (BAF = 73.95)
log Kow used: 3.07 (expkow database)
Volatilization from Water:
Henry LC: 1.71E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.056E+005 hours (2.107E+004 days)
Half-Life from Model Lake : 5.516E+006 hours (2.298E+005 days)
Removal In Wastewater Treatment:
Total removal: 6.33 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.20 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 0.00939 67.9 1000
Water 13.3 1.44e+003 1000
Soil 86.5 2.88e+003 1000
Sediment 0.148 1.3e+004 0
Persistence Time: 2.46e+003 hr