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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:


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

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