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CAS Number: 153719-23-4
SMILES : C2OCN(C(N2C)=NN(=O)(=O))Cc1cnc(s1)CL
CHEM : THIAMETHOXAM
MOL FOR: C8 H10 CL1 N5 O3 S1
MOL WT : 291.71
------------------------------ 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) = 0.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.08E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.43E-005 (Modified Grain method)
Subcooled liquid VP: 1.09E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00145 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2862
log Kow used: 0.80 (estimated)
no-melting pt equation used
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
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.87E-015 atm-m3/mole (6.96E-010 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.472E-011 atm-m3/mole (5.544E-006 Pa-m3/mole)
VP: 4.08E-007 mm Hg (source: MPBPVP)
WS: 2.86E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.80 (KowWin est)
Log Kaw used: -12.551 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.351
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0789
Biowin2 (Non-Linear Model) : 0.0014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3393 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2518 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1557
Biowin6 (MITI Non-Linear Model): 0.0032
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2458
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): 0.00145 Pa (1.09E-005 mm Hg)
Log Koa (Koawin est ): 13.351
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00206
Octanol/air (Koa) model: 5.51
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0694
Mackay model : 0.142
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 248.9384 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.516 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.106 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 265.8 L/kg (MCI method)
Log Koc: 2.425 (MCI method)
Koc : 23.19 L/kg (Kow method)
Log Koc: 1.365 (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) = -1.7589 days (HL = 0.01742 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.064 (BCF = 1.159)
Log BAF Arnot-Gobas method (upper trophic) = 0.064 (BAF = 1.159)
log Kow used: 0.80 (estimated)
Volatilization from Water:
Henry LC: 6.87E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.456E+011 hours (6.065E+009 days)
Half-Life from Model Lake : 1.588E+012 hours (6.616E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 5.89e-008 1.03 1000
Water 13.7 900 1000
Soil 86.1 1.8e+003 1000
Sediment 0.208 8.1e+003 0
Persistence Time: 1.74e+003 hr