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CAS Number: 53112-28-0
SMILES : c1ccccc1Nc2nc(C)cc(C)n2
CHEM : Pyrimethanil
MOL FOR: C12 H13 N3
MOL WT : 199.26
------------------------------ 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) = 3.19
Log Kow (Exper. database match) = 2.84
Exper. Ref: TOMLIN,C (1997); pH 6.1
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000103 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0137 (Modified Grain method)
MP (exp database): 96.3 deg C
VP (exp database): 1.65E-05 mm Hg (2.20E-003 Pa) at 25 deg C
Subcooled liquid VP: 8.37E-005 mm Hg (25 deg C, exp database VP )
: 0.0112 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 165.8
log Kow used: 2.84 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 121 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997); pH 6.1
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 77.863 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.46E-006 atm-m3/mole (2.49E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.58E-08 atm-m3/mole (3.63E-003 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: 1.629E-007 atm-m3/mole (1.650E-002 Pa-m3/mole)
VP: 0.000103 mm Hg (source: MPBPVP)
WS: 166 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (exp database)
Log Kaw used: -5.835 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.675
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6564
Biowin2 (Non-Linear Model) : 0.7730
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4962 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3197 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0939
Biowin6 (MITI Non-Linear Model): 0.0424
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5397
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): 0.0112 Pa (8.37E-005 mm Hg)
Log Koa (Koawin est ): 8.675
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000269
Octanol/air (Koa) model: 0.000116
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00962
Mackay model : 0.0211
Octanol/air (Koa) model: 0.00921
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0153 (Junge-Pankow, Mackay avg)
0.00921 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 538.4 L/kg (MCI method)
Log Koc: 2.731 (MCI method)
Koc : 709.9 L/kg (Kow method)
Log Koc: 2.851 (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 = 1.541 (BCF = 34.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7150 days (HL = 0.1928 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.572 (BCF = 37.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.572 (BAF = 37.36)
log Kow used: 2.84 (expkow database)
Volatilization from Water:
Henry LC: 3.58E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.309E+004 hours (962 days)
Half-Life from Model Lake : 2.52E+005 hours (1.05E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.54 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.42 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 0.0484 1.28 1000
Water 18 900 1000
Soil 81.5 1.8e+003 1000
Sediment 0.534 8.1e+003 0
Persistence Time: 1.11e+003 hr