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CAS Number: 23950-58-5
SMILES : CC(C)(NC(=O)c1cc(CL)cc(CL)c1)C#C
CHEM : Pronamide
MOL FOR: C12 H11 CL2 N1 O1
MOL WT : 256.13
------------------------------ 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) = 3.57
Log Kow (Exper. database match) = 3.43
Exper. Ref: ELLINGTON,JT & STANCIL,FE (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00014 (Modified Grain method)
MP (exp database): 155 deg C
VP (exp database): 4.35E-07 mm Hg (5.80E-005 Pa) at 25 deg C
Subcooled liquid VP: 8.4E-006 mm Hg (25 deg C, exp database VP )
: 0.00112 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 25.74
log Kow used: 3.43 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 15 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.733 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Halo Benzamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-009 atm-m3/mole (1.04E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 9.77E-09 atm-m3/mole (9.90E-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: 1.375E-008 atm-m3/mole (1.393E-003 Pa-m3/mole)
VP: 1.05E-006 mm Hg (source: MPBPVP)
WS: 25.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.43 (exp database)
Log Kaw used: -6.399 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.829
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2870
Biowin2 (Non-Linear Model) : 0.0243
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9536 (months )
Biowin4 (Primary Survey Model) : 3.1995 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1822
Biowin6 (MITI Non-Linear Model): 0.0260
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3160
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): 0.00112 Pa (8.4E-006 mm Hg)
Log Koa (Koawin est ): 9.829
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00268
Octanol/air (Koa) model: 0.00166
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0882
Mackay model : 0.176
Octanol/air (Koa) model: 0.117
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.2413 E-12 cm3/molecule-sec
Half-Life = 0.808 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.693 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.132 (Junge-Pankow, Mackay avg)
0.117 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 404.9 L/kg (MCI method)
Log Koc: 2.607 (MCI method)
Koc : 372.6 L/kg (Kow method)
Log Koc: 2.571 (Kow method)
Experimental Log Koc: 2.31 (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 = 1.930 (BCF = 85.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4160 days (HL = 0.3837 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.011 (BCF = 102.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.011 (BAF = 102.7)
log Kow used: 3.43 (expkow database)
Volatilization from Water:
Henry LC: 9.77E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9.591E+004 hours (3996 days)
Half-Life from Model Lake : 1.046E+006 hours (4.36E+004 days)
Removal In Wastewater Treatment:
Total removal: 11.54 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.36 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 0.0463 19.3 1000
Water 11.3 1.44e+003 1000
Soil 88.4 2.88e+003 1000
Sediment 0.279 1.3e+004 0
Persistence Time: 2.49e+003 hr