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CAS Number: 188425-85-6
SMILES : c2nc(CL)c(cc2)C(=O)(Nc3c(cccc3)c1ccc(cc1)CL)
CHEM : Boscalid
MOL FOR: C18 H12 CL2 N2 O1
MOL WT : 343.21
------------------------------ 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) = 4.00
Log Kow (Exper. database match) = 2.96
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 519.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.89E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 9.19E-009 (Modified Grain method)
Subcooled liquid VP: 8.76E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-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): 20.19
log Kow used: 2.96 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.54534 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Halo Benzamides
Halopyrdines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.25E-012 atm-m3/mole (4.31E-007 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: 1.541E-012 atm-m3/mole (1.562E-007 Pa-m3/mole)
VP: 6.89E-011 mm Hg (source: MPBPVP)
WS: 20.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.96 (exp database)
Log Kaw used: -9.760 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.720
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2749
Biowin2 (Non-Linear Model) : 0.0078
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7591 (months )
Biowin4 (Primary Survey Model) : 3.2086 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1130
Biowin6 (MITI Non-Linear Model): 0.0023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9450
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): 1.17E-006 Pa (8.76E-009 mm Hg)
Log Koa (Koawin est ): 12.720
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57
Octanol/air (Koa) model: 1.29
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0426 E-12 cm3/molecule-sec
Half-Life = 1.183 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.194 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9462 L/kg (MCI method)
Log Koc: 3.976 (MCI method)
Koc : 307.5 L/kg (Kow method)
Log Koc: 2.488 (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 = 1.620 (BCF = 41.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1491 days (HL = 1.41 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.921 (BCF = 83.38)
Log BAF Arnot-Gobas method (upper trophic) = 1.921 (BAF = 83.39)
log Kow used: 2.96 (expkow database)
Volatilization from Water:
Henry LC: 4.25E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.552E+008 hours (1.063E+007 days)
Half-Life from Model Lake : 2.784E+009 hours (1.16E+008 days)
Removal In Wastewater Treatment:
Total removal: 5.36 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.24 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 0.00281 28.4 1000
Water 7.97 1.44e+003 1000
Soil 86.3 2.88e+003 1000
Sediment 5.72 1.3e+004 0
Persistence Time: 3.02e+003 hr