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CAS Number: 330-55-2
SMILES : O=C(N(OC)C)Nc(ccc(c1CL)CL)c1
CHEM : Linuron
MOL FOR: C9 H10 CL2 N2 O2
MOL WT : 249.10
------------------------------ 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) = 2.91
Log Kow (Exper. database match) = 3.20
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 365.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00162 (Modified Grain method)
MP (exp database): 93 deg C
VP (exp database): 1.43E-06 mm Hg (1.91E-004 Pa) at 25 deg C
Subcooled liquid VP: 6.73E-006 mm Hg (25 deg C, exp database VP )
: 0.000897 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 44.27
log Kow used: 3.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 75 mg/L (25 deg C)
Exper. Ref: USDA PESTICIDE PROPERTIES DATABASE
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 81.998 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Substituted Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-008 atm-m3/mole (1.17E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 6.25E-09 atm-m3/mole (6.33E-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: 8.959E-008 atm-m3/mole (9.077E-003 Pa-m3/mole)
VP: 1.21E-005 mm Hg (source: MPBPVP)
WS: 44.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (exp database)
Log Kaw used: -6.593 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.793
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2641
Biowin2 (Non-Linear Model) : 0.0104
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2355 (months )
Biowin4 (Primary Survey Model) : 3.1577 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0089
Biowin6 (MITI Non-Linear Model): 0.0090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4139
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): 0.000897 Pa (6.73E-006 mm Hg)
Log Koa (Koawin est ): 9.793
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00334
Octanol/air (Koa) model: 0.00152
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.108
Mackay model : 0.211
Octanol/air (Koa) model: 0.109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.3436 E-12 cm3/molecule-sec
Half-Life = 1.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.409 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.159 (Junge-Pankow, Mackay avg)
0.109 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 339.8 L/kg (MCI method)
Log Koc: 2.531 (MCI method)
Koc : 438 L/kg (Kow method)
Log Koc: 2.641 (Kow method)
Experimental Log Koc: 2.7 (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 = 1.778 (BCF = 60.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8299 days (HL = 0.1479 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.548 (BCF = 35.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.548 (BAF = 35.3)
log Kow used: 3.20 (expkow database)
Volatilization from Water:
Henry LC: 6.25E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.479E+005 hours (6160 days)
Half-Life from Model Lake : 1.613E+006 hours (6.721E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.80 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 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 0.0306 24.8 1000
Water 11.4 1.44e+003 1000
Soil 88.3 2.88e+003 1000
Sediment 0.237 1.3e+004 0
Persistence Time: 2.54e+003 hr