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CAS Number: 93894-30-5
SMILES : CC(=CCCC1=CCC(CC1)C=Nc2ccccc2C(=O)OC)C
CHEM : methyl 2-[[4-(4-methylpent-3-enyl)-1-cyclohex-3-enyl]methylideneamino
]benzoate
MOL FOR: C21 H27 N1 O2
MOL WT : 325.45
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 409.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.36E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.81E-005 (Modified Grain method)
Subcooled liquid VP: 4.85E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000647 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01591
log Kow used: 6.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.58614 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Schiff Bases
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-004 atm-m3/mole (1.13E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.174E-005 atm-m3/mole (1.189E+000 Pa-m3/mole)
VP: 4.36E-007 mm Hg (source: MPBPVP)
WS: 0.0159 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.72 (KowWin est)
Log Kaw used: -2.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.059
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7668
Biowin2 (Non-Linear Model) : 0.9218
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6202 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6071 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2539
Biowin6 (MITI Non-Linear Model): 0.0767
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1940
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): 0.000647 Pa (4.85E-006 mm Hg)
Log Koa (Koawin est ): 9.059
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00464
Octanol/air (Koa) model: 0.000281
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.144
Mackay model : 0.271
Octanol/air (Koa) model: 0.022
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 186.7673 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.687 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.207 (Junge-Pankow, Mackay avg)
0.022 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.229E+005 L/kg (MCI method)
Log Koc: 5.348 (MCI method)
Koc : 3.772E+004 L/kg (Kow method)
Log Koc: 4.577 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 4.100 (BCF = 1.259e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6620 days (HL = 4.592 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.942 (BCF = 875.1)
Log BAF Arnot-Gobas method (upper trophic) = 3.685 (BAF = 4839)
log Kow used: 6.72 (estimated)
Volatilization from Water:
Henry LC: 0.000112 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.27 hours
Half-Life from Model Lake : 274.2 hours (11.43 days)
Removal In Wastewater Treatment:
Total removal: 93.68 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.88 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00773 0.26 1000
Water 5.71 900 1000
Soil 46.7 1.8e+003 1000
Sediment 47.6 8.1e+003 0
Persistence Time: 1.86e+003 hr