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CAS Number: 138261-41-3
SMILES : c1nc(CL)ccc1CN2C(=NN(=O)(=O))NCC2
CHEM : Imidacloprid
MOL FOR: C9 H10 CL1 N5 O2
MOL WT : 255.67
------------------------------ 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) = 0.56
Log Kow (Exper. database match) = 0.57
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.68E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000225 (Modified Grain method)
MP (exp database): 144 deg C
Subcooled liquid VP: 2.7E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0036 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7172
log Kow used: 0.57 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 610 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Halopyrdines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-013 atm-m3/mole (1.05E-008 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.65E-15 atm-m3/mole (1.67E-010 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: 7.880E-011 atm-m3/mole (7.985E-006 Pa-m3/mole)
VP: 1.68E-006 mm Hg (source: MPBPVP)
WS: 7.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.57 (exp database)
Log Kaw used: -13.171 (exp database)
Log Koa (KOAWIN v1.10 estimate): 13.741
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2888
Biowin2 (Non-Linear Model) : 0.0137
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2134 (months )
Biowin4 (Primary Survey Model) : 3.2948 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0674
Biowin6 (MITI Non-Linear Model): 0.0080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5412
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): 0.0036 Pa (2.7E-005 mm Hg)
Log Koa (Koawin est ): 13.741
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000833
Octanol/air (Koa) model: 13.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0292
Mackay model : 0.0625
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.6789 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.846 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0459 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 969.9 L/kg (MCI method)
Log Koc: 2.987 (MCI method)
Koc : 33.64 L/kg (Kow method)
Log Koc: 1.527 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8866 days (HL = 0.01298 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.011 (BCF = 1.026)
Log BAF Arnot-Gobas method (upper trophic) = 0.011 (BAF = 1.026)
log Kow used: 0.57 (expkow database)
Volatilization from Water:
Henry LC: 1.65E-015 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.674E+011 hours (2.364E+010 days)
Half-Life from Model Lake : 6.19E+012 hours (2.579E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 8.25e-009 1.69 1000
Water 9.46 1.44e+003 1000
Soil 90 2.88e+003 1000
Sediment 0.592 1.3e+004 0
Persistence Time: 2.8e+003 hr