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CAS Number: 56425-91-3
SMILES : c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2
CHEM : Flurprimidol
MOL FOR: C15 H15 F3 N2 O2
MOL WT : 312.29
------------------------------ 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) = 3.07
Log Kow (Exper. database match) = 3.34
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 359.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000278 (Modified Grain method)
VP (Pa, 25 deg C) : 0.037 (Modified Grain method)
MP (exp database): 95 deg C
BP (exp database): 264 deg C
VP (exp database): 3.64E-07 mm Hg (4.85E-005 Pa) at 25 deg C
Subcooled liquid VP: 1.79E-006 mm Hg (25 deg C, exp database VP )
: 0.000239 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 47.28
log Kow used: 3.34 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 114 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 402.63 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Halo Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-011 atm-m3/mole (1.05E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.31E-09 atm-m3/mole (1.33E-004 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: 2.416E-006 atm-m3/mole (2.448E-001 Pa-m3/mole)
VP: 0.000278 mm Hg (source: MPBPVP)
WS: 47.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (exp database)
Log Kaw used: -7.271 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0264
Biowin2 (Non-Linear Model) : 0.0014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7258 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0465 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1057
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3131
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): 0.000239 Pa (1.79E-006 mm Hg)
Log Koa (Koawin est ): 10.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0126
Octanol/air (Koa) model: 0.01
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.312
Mackay model : 0.501
Octanol/air (Koa) model: 0.445
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.1509 E-12 cm3/molecule-sec
Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.758 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.407 (Junge-Pankow, Mackay avg)
0.445 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2189 L/kg (MCI method)
Log Koc: 3.340 (MCI method)
Koc : 653.8 L/kg (Kow method)
Log Koc: 2.815 (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 = 1.871 (BCF = 74.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6962 days (HL = 4.968 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.321 (BCF = 209.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.322 (BAF = 209.8)
log Kow used: 3.34 (expkow database)
Volatilization from Water:
Henry LC: 1.31E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.898E+005 hours (3.291E+004 days)
Half-Life from Model Lake : 8.616E+006 hours (3.59E+005 days)
Removal In Wastewater Treatment:
Total removal: 9.87 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.72 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 0.0022 7.52 1000
Water 4.46 4.32e+003 1000
Soil 94.6 8.64e+003 1000
Sediment 0.914 3.89e+004 0
Persistence Time: 7.68e+003 hr