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CAS Number: 175013-18-0
SMILES : c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(=O)(OC))n2)cc1)CL
CHEM : Pyraclostrobin
MOL FOR: C19 H18 CL1 N3 O4
MOL WT : 387.83
------------------------------ 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) = 5.45
Log Kow (Exper. database match) = 3.99
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 484.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.24E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.1E-007 (Modified Grain method)
Subcooled liquid VP: 6.7E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.93E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.425
log Kow used: 3.99 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.27148 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Carbamate Esters
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-015 atm-m3/mole (1.17E-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: 2.951E-010 atm-m3/mole (2.990E-005 Pa-m3/mole)
VP: 8.24E-010 mm Hg (source: MPBPVP)
WS: 1.43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.99 (exp database)
Log Kaw used: -13.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.318
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5124
Biowin2 (Non-Linear Model) : 0.0940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0774 (months )
Biowin4 (Primary Survey Model) : 3.2000 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2129
Biowin6 (MITI Non-Linear Model): 0.0016
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5090
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): 8.93E-006 Pa (6.7E-008 mm Hg)
Log Koa (Koawin est ): 17.318
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.336
Octanol/air (Koa) model: 5.11E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.924
Mackay model : 0.964
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 206.3747 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.622 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.944 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.785E+004 L/kg (MCI method)
Log Koc: 4.680 (MCI method)
Koc : 3036 L/kg (Kow method)
Log Koc: 3.482 (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 = 2.300 (BCF = 199.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9652 days (HL = 9.23 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.905 (BCF = 803.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.919 (BAF = 830.1)
log Kow used: 3.99 (expkow database)
Volatilization from Water:
Henry LC: 1.15E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.003E+012 hours (4.178E+010 days)
Half-Life from Model Lake : 1.094E+013 hours (4.557E+011 days)
Removal In Wastewater Treatment:
Total removal: 29.61 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 29.29 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 8.28e-008 1.24 1000
Water 5.88 1.44e+003 1000
Soil 73.3 2.88e+003 1000
Sediment 20.9 1.3e+004 0
Persistence Time: 3.59e+003 hr