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CAS Number: 122008-85-9
SMILES : O=C(C(C)Oc2ccc(cc2)Oc1c(cc(cc1)C(#N))F)OCCCC
CHEM : Cyhalofop-butyl
MOL FOR: C20 H20 F1 N1 O4
MOL WT : 357.38
------------------------------ 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) = 4.47
Log Kow (Exper. database match) = 3.31
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 439.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.34E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.12E-005 (Modified Grain method)
MP (exp database): 50 deg C
VP (exp database): 9.00E-09 mm Hg (1.20E-006 Pa) at 20 deg C
Subcooled liquid VP: 1.59E-008 mm Hg (20 deg C, exp database VP )
: 2.12E-006 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.525
log Kow used: 3.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.7 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.075612 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.11E-009 atm-m3/mole (4.17E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 6.05E-09 atm-m3/mole (6.13E-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: 5.549E-008 atm-m3/mole (5.623E-003 Pa-m3/mole)
VP: 5.34E-007 mm Hg (source: MPBPVP)
WS: 4.53 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (exp database)
Log Kaw used: -6.607 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.917
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6208
Biowin2 (Non-Linear Model) : 0.9217
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2424 (months )
Biowin4 (Primary Survey Model) : 3.9326 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6281
Biowin6 (MITI Non-Linear Model): 0.0123
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1312
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): 2.12E-006 Pa (1.59E-008 mm Hg)
Log Koa (Koawin est ): 9.917
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42
Octanol/air (Koa) model: 0.00203
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.981
Mackay model : 0.991
Octanol/air (Koa) model: 0.14
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6839 E-12 cm3/molecule-sec
Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.658 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
0.14 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6427 L/kg (MCI method)
Log Koc: 3.808 (MCI method)
Koc : 1564 L/kg (Kow method)
Log Koc: 3.194 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.015E-001 L/mol-sec
Kb Half-Life at pH 8: 79.028 days
Kb Half-Life at pH 7: 2.164 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.851 (BCF = 70.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4906 days (HL = 0.3232 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.918 (BCF = 82.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.918 (BAF = 82.87)
log Kow used: 3.31 (expkow database)
Volatilization from Water:
Henry LC: 6.05E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.829E+005 hours (7623 days)
Half-Life from Model Lake : 1.996E+006 hours (8.316E+004 days)
Removal In Wastewater Treatment:
Total removal: 9.38 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.23 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 0.0263 11.3 1000
Water 8.68 1.44e+003 1000
Soil 87.1 2.88e+003 1000
Sediment 4.18 1.3e+004 0
Persistence Time: 2.78e+003 hr