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CAS Number: 55179-31-2
SMILES : c1cc(c2ccccc2)ccc1OC(C(O)C(C)(C)C)n3ncnc3
CHEM : Bitertanol
MOL FOR: C20 H23 N3 O2
MOL WT : 337.42
------------------------------ 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) = 4.07
Log Kow (Exper. database match) = 4.16
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 466.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-008 (Modified Grain method)
MP (exp database): 138.6 deg C
VP (exp database): 1.65E-12 mm Hg (2.20E-010 Pa) at 20 deg C
Subcooled liquid VP: 2.19E-011 mm Hg (20 deg C, exp database VP )
: 2.92E-009 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.685
log Kow used: 4.16 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5 mg/L (20 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol (Exper. database match) = 2.7 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42.157 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazoles (Non-Fused)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-012 atm-m3/mole (1.65E-007 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.71E-13 atm-m3/mole (2.75E-008 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: 9.364E-012 atm-m3/mole (9.488E-007 Pa-m3/mole)
VP: 1.41E-010 mm Hg (source: MPBPVP)
WS: 6.68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (exp database)
Log Kaw used: -10.955 (exp database)
Log Koa (KOAWIN v1.10 estimate): 15.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8217
Biowin2 (Non-Linear Model) : 0.8401
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3652 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4189 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1226
Biowin6 (MITI Non-Linear Model): 0.0353
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5893
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): 2.92E-009 Pa (2.19E-011 mm Hg)
Log Koa (Koawin est ): 15.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E+003
Octanol/air (Koa) model: 320
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.3200 E-12 cm3/molecule-sec
Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.896 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4237 L/kg (MCI method)
Log Koc: 3.627 (MCI method)
Koc : 878 L/kg (Kow method)
Log Koc: 2.943 (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 = 2.156 (BCF = 143.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9172 days (HL = 8.265 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.016 (BCF = 1037)
Log BAF Arnot-Gobas method (upper trophic) = 3.033 (BAF = 1079)
log Kow used: 4.16 (expkow database)
Volatilization from Water:
Henry LC: 2.71E-013 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.969E+009 hours (1.654E+008 days)
Half-Life from Model Lake : 4.329E+010 hours (1.804E+009 days)
Removal In Wastewater Treatment:
Total removal: 37.86 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 37.48 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 0.000251 5.79 1000
Water 10.9 900 1000
Soil 86.4 1.8e+003 1000
Sediment 2.67 8.1e+003 0
Persistence Time: 1.89e+003 hr