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CAS Number: 2164-08-1
SMILES : C1(CCC2)=C2C(=O)N(C3CCCCC3)C(=O)N1
CHEM : Lenacil
MOL FOR: C13 H18 N2 O2
MOL WT : 234.30
------------------------------ 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) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 447.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.03E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.04E-008 (Modified Grain method)
MP (exp database): 316 deg C
VP (exp database): 1.50E-09 mm Hg (2.00E-007 Pa) at 25 deg C
Subcooled liquid VP: 1.13E-006 mm Hg (25 deg C, exp database VP )
: 0.000151 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 66.64
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 6 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.453 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.97E-010 atm-m3/mole (5.04E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 7.71E-11 atm-m3/mole (7.81E-006 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: 1.402E-012 atm-m3/mole (1.420E-007 Pa-m3/mole)
VP: 3.03E-010 mm Hg (source: MPBPVP)
WS: 66.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -8.501 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.591
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6360
Biowin2 (Non-Linear Model) : 0.4211
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6814 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5097 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1854
Biowin6 (MITI Non-Linear Model): 0.0776
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0846
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): 0.000151 Pa (1.13E-006 mm Hg)
Log Koa (Koawin est ): 11.591
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0199
Octanol/air (Koa) model: 0.0957
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.418
Mackay model : 0.614
Octanol/air (Koa) model: 0.884
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.5737 E-12 cm3/molecule-sec
Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.756 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.516 (Junge-Pankow, Mackay avg)
0.884 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 127.5 L/kg (MCI method)
Log Koc: 2.106 (MCI method)
Koc : 193 L/kg (Kow method)
Log Koc: 2.286 (Kow method)
Experimental Log Koc: 2.14 (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 = 1.704 (BCF = 50.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0137 days (HL = 0.09689 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.484 (BCF = 30.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.484 (BAF = 30.5)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 7.71E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.162E+007 hours (4.843E+005 days)
Half-Life from Model Lake : 1.268E+008 hours (5.284E+006 days)
Removal In Wastewater Treatment:
Total removal: 6.53 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 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 0.0313 2.22 1000
Water 18.1 900 1000
Soil 81.7 1.8e+003 1000
Sediment 0.146 8.1e+003 0
Persistence Time: 1.36e+003 hr