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CAS Number: 66063-05-6
SMILES : c1ccccc1NC(=O)N(C2CCCC2)Cc3ccc(CL)cc3
CHEM : Pencycuron
MOL FOR: C19 H21 CL1 N2 O1
MOL WT : 328.84
------------------------------ 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) = 5.51
Log Kow (Exper. database match) = 4.82
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 469.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.4E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.87E-006 (Modified Grain method)
MP (exp database): 130 deg C
VP (exp database): 3.75E-12 mm Hg (5.00E-010 Pa) at 20 deg C
Subcooled liquid VP: 4.1E-011 mm Hg (20 deg C, exp database VP )
: 5.46E-009 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6349
log Kow used: 4.82 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.3 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.076564 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Substituted Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.95E-011 atm-m3/mole (8.06E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.93E-12 atm-m3/mole (5.00E-007 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: 9.541E-009 atm-m3/mole (9.667E-004 Pa-m3/mole)
VP: 1.4E-008 mm Hg (source: MPBPVP)
WS: 0.635 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.82 (exp database)
Log Kaw used: -9.696 (exp database)
Log Koa (KOAWIN v1.10 estimate): 14.516
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5367
Biowin2 (Non-Linear Model) : 0.1327
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2879 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2128 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1504
Biowin6 (MITI Non-Linear Model): 0.0044
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6548
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): 5.47E-009 Pa (4.1E-011 mm Hg)
Log Koa (Koawin est ): 14.516
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 549
Octanol/air (Koa) model: 80.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.4774 E-12 cm3/molecule-sec
Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.122 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7052 L/kg (MCI method)
Log Koc: 3.848 (MCI method)
Koc : 1514 L/kg (Kow method)
Log Koc: 3.180 (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 = 2.847 (BCF = 703.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7761 days (HL = 0.1674 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.849 (BCF = 70.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.849 (BAF = 70.6)
log Kow used: 4.82 (expkow database)
Volatilization from Water:
Henry LC: 4.93E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.154E+008 hours (8.973E+006 days)
Half-Life from Model Lake : 2.349E+009 hours (9.789E+007 days)
Removal In Wastewater Treatment:
Total removal: 71.19 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 70.56 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 8.13e-005 4.25 1000
Water 10.6 900 1000
Soil 85.1 1.8e+003 1000
Sediment 4.31 8.1e+003 0
Persistence Time: 1.92e+003 hr