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CAS Number: 67564-91-4
SMILES : c1cc(C(C)(C)C)ccc1CC(C)CN2CC(C)OC(C)C2
CHEM : Fenpropimorph
MOL FOR: C20 H33 N1 O1
MOL WT : 303.49
------------------------------ 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) = 5.50
Log Kow (Exper. database match) = 4.93
Exper. Ref: CHAMBERLAIN,K ET AL. (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 360.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.45E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00993 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): > 300 @ 760 mm Hg deg C
VP (exp database): 2.63E-05 mm Hg (3.51E-003 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.354
log Kow used: 4.93 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1000 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol (Exper. database match) = 4.3 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2562 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-007 atm-m3/mole (2.18E-002 Pa-m3/mole)
Group Method: 1.65E-008 atm-m3/mole (1.68E-003 Pa-m3/mole)
Exper Database: 2.44E-06 atm-m3/mole (2.47E-001 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: 4.045E-006 atm-m3/mole (4.099E-001 Pa-m3/mole)
VP: 7.45E-005 mm Hg (source: MPBPVP)
WS: 7.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.93 (exp database)
Log Kaw used: -4.001 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.931
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0788
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9781 (months )
Biowin4 (Primary Survey Model) : 2.8902 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1638
Biowin6 (MITI Non-Linear Model): 0.0031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1122
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): 0.00351 Pa (2.63E-005 mm Hg)
Log Koa (Koawin est ): 8.931
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000856
Octanol/air (Koa) model: 0.000209
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.03
Mackay model : 0.0641
Octanol/air (Koa) model: 0.0165
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.0637 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.930 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.047 (Junge-Pankow, Mackay avg)
0.0165 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.668E+004 L/kg (MCI method)
Log Koc: 4.426 (MCI method)
Koc : 3134 L/kg (Kow method)
Log Koc: 3.496 (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 = 2.920 (BCF = 831.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0959 days (HL = 1.247 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.688 (BCF = 488)
Log BAF Arnot-Gobas method (upper trophic) = 2.691 (BAF = 491.4)
log Kow used: 4.93 (expkow database)
Volatilization from Water:
Henry LC: 2.44E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 419.8 hours (17.49 days)
Half-Life from Model Lake : 4726 hours (196.9 days)
Removal In Wastewater Treatment:
Total removal: 75.37 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 74.68 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0441 1.86 1000
Water 10.1 1.44e+003 1000
Soil 69.4 2.88e+003 1000
Sediment 20.4 1.3e+004 0
Persistence Time: 2e+003 hr