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CAS Number: 33089-61-1
SMILES : CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C
CHEM : Amitraz
MOL FOR: C19 H23 N3
MOL WT : 293.42
------------------------------ 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) = 5.55
Log Kow (Exper. database match) = 5.50
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 396.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.6E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000346 (Modified Grain method)
MP (exp database): 86 deg C
VP (exp database): 2.00E-06 mm Hg (2.67E-004 Pa) at 25 deg C
Subcooled liquid VP: 8.02E-006 mm Hg (25 deg C, exp database VP )
: 0.00107 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.744
log Kow used: 5.50 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1 mg/L (25 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32.857 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-008 atm-m3/mole (1.50E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 9.87E-06 atm-m3/mole (1.00E+000 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: 3.658E-007 atm-m3/mole (3.707E-002 Pa-m3/mole)
VP: 2.6E-006 mm Hg (source: MPBPVP)
WS: 2.74 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.50 (exp database)
Log Kaw used: -3.394 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.894
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8265
Biowin2 (Non-Linear Model) : 0.7596
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2514 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1503 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0465
Biowin6 (MITI Non-Linear Model): 0.0151
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6349
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): 0.00107 Pa (8.02E-006 mm Hg)
Log Koa (Koawin est ): 8.894
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00281
Octanol/air (Koa) model: 0.000192
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.092
Mackay model : 0.183
Octanol/air (Koa) model: 0.0152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.0476 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.965 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.138 (Junge-Pankow, Mackay avg)
0.0152 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.573E+005 L/kg (MCI method)
Log Koc: 5.410 (MCI method)
Koc : 7979 L/kg (Kow method)
Log Koc: 3.902 (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 = 3.296 (BCF = 1977 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3699 days (HL = 2.344 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.948 (BCF = 886.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.984 (BAF = 964.1)
log Kow used: 5.50 (expkow database)
Volatilization from Water:
Henry LC: 9.87E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 103.4 hours (4.307 days)
Half-Life from Model Lake : 1271 hours (52.97 days)
Removal In Wastewater Treatment:
Total removal: 88.29 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.51 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 0.0418 1.93 1000
Water 5.06 900 1000
Soil 39.4 1.8e+003 1000
Sediment 55.5 8.1e+003 0
Persistence Time: 2.2e+003 hr