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CAS Num: 068228-09-1

SMILES : O=C(c1ccccc1NCC2C(C=C(CC2)C)C)OCC

CHEM : Benzoic acid, 2-[[[2,4(or 3,5)-dimethyl-3-cyclohexen-1-yl]methyl]amin

o]-, ethyl ester

MOL FOR: C18 H25 N1 O2

MOL WT : 287.41

------------------------------ 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) = 6.81

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 375.93 (Adapted Stein & Brown method)

Melting Pt (deg C): 127.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.03E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000404 (Modified Grain method)

Subcooled liquid VP: 3.17E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00423 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.02204

log Kow used: 6.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.74319 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.58E-007 atm-m3/mole (1.60E-002 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: 5.199E-005 atm-m3/mole (5.268E+000 Pa-m3/mole)

VP: 3.03E-006 mm Hg (source: MPBPVP)

WS: 0.022 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.81 (KowWin est)

Log Kaw used: -5.190 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.000

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5511

Biowin2 (Non-Linear Model) : 0.7503

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5693 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5537 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2466

Biowin6 (MITI Non-Linear Model): 0.0516

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0730

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): 0.00423 Pa (3.17E-005 mm Hg)

Log Koa (Koawin est ): 12.000

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00071

Octanol/air (Koa) model: 0.245

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.025

Mackay model : 0.0537

Octanol/air (Koa) model: 0.952

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 121.8970 E-12 cm3/molecule-sec

Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.053 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):

0.0394 (Junge-Pankow, Mackay avg)

0.952 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6914 L/kg (MCI method)

Log Koc: 3.840 (MCI method)

Koc : 3.828E+004 L/kg (Kow method)

Log Koc: 4.583 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec

Kb Half-Life at pH 8: 212.462 days

Kb Half-Life at pH 7: 5.817 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 4.163 (BCF = 1.455e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5086 days (HL = 3.226 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.744 (BCF = 554.2)

Log BAF Arnot-Gobas method (upper trophic) = 3.329 (BAF = 2135)

log Kow used: 6.81 (estimated)

Volatilization from Water:

Henry LC: 1.58E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6284 hours (261.8 days)

Half-Life from Model Lake : 6.869E+004 hours (2862 days)

Removal In Wastewater Treatment:

Total removal: 93.74 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.96 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 0.0208 0.491 1000

Water 16.7 900 1000

Soil 78.2 1.8e+003 1000

Sediment 5.07 8.1e+003 0

Persistence Time: 1.11e+003 hr

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