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CAS Num: 067634-12-2
SMILES : O=C(OC)c(cccc1)c1N=CC(CCC(=C2)CCCC(O)(C)C)C2
CHEM : Benzoic acid, 2-[[[4-(4-hydroxy-4-methylpentyl)-3-cyclohexenyl]methyl
ene]amino]-, methyl ester
MOL FOR: C21 H29 N1 O3
MOL WT : 343.47
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 431.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.79E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04E-007 (Modified Grain method)
Subcooled liquid VP: 2.11E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.82E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2014
log Kow used: 5.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.481 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 : 3.94E-009 atm-m3/mole (3.99E-004 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: 1.748E-009 atm-m3/mole (1.771E-004 Pa-m3/mole)
VP: 7.79E-010 mm Hg (source: MPBPVP)
WS: 0.201 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.30 (KowWin est)
Log Kaw used: -6.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.093
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5743
Biowin2 (Non-Linear Model) : 0.6196
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3682 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4277 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3112
Biowin6 (MITI Non-Linear Model): 0.0990
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4287
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): 2.81E-006 Pa (2.11E-008 mm Hg)
Log Koa (Koawin est ): 12.093
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07
Octanol/air (Koa) model: 0.304
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.975
Mackay model : 0.988
Octanol/air (Koa) model: 0.961
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.3986 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.218 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.982 (Junge-Pankow, Mackay avg)
0.961 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.52E+004 L/kg (MCI method)
Log Koc: 4.182 (MCI method)
Koc : 2397 L/kg (Kow method)
Log Koc: 3.380 (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 = 3.165 (BCF = 1462 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1928 days (HL = 0.6415 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.413 (BCF = 258.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.414 (BAF = 259.7)
log Kow used: 5.30 (estimated)
Volatilization from Water:
Henry LC: 3.94E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.754E+005 hours (1.148E+004 days)
Half-Life from Model Lake : 3.005E+006 hours (1.252E+005 days)
Removal In Wastewater Treatment:
Total removal: 85.18 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.45 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 0.0192 0.507 1000
Water 14.7 900 1000
Soil 72.5 1.8e+003 1000
Sediment 12.8 8.1e+003 0
Persistence Time: 1.22e+003 hr