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CAS Num: 014735-72-9

SMILES : O=C(OC)c(cccc1)c1N=Cc(ccc(OC)c2)c2

CHEM : Benzoic acid, 2- (4-methoxyphenyl)methylene amino -, methyl ester

MOL FOR: C16 H15 N1 O3

MOL WT : 269.30

------------------------------ 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) = 3.12

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

Boiling Pt (deg C): 372.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 120.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.46E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000595 (Modified Grain method)

Subcooled liquid VP: 3.93E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00524 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 40.12

log Kow used: 3.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 68.408 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Schiff Bases

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

Bond Method : 3.75E-008 atm-m3/mole (3.80E-003 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: 3.939E-008 atm-m3/mole (3.991E-003 Pa-m3/mole)

VP: 4.46E-006 mm Hg (source: MPBPVP)

WS: 40.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.12 (KowWin est)

Log Kaw used: -5.814 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.934

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9254

Biowin2 (Non-Linear Model) : 0.9960

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6861 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7653 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5067

Biowin6 (MITI Non-Linear Model): 0.4458

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2965

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): 0.00524 Pa (3.93E-005 mm Hg)

Log Koa (Koawin est ): 8.934

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

Mackay model : 0.000573

Octanol/air (Koa) model: 0.000211

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0203

Mackay model : 0.0438

Octanol/air (Koa) model: 0.0166

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 29.3376 E-12 cm3/molecule-sec

Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.375 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.032 (Junge-Pankow, Mackay avg)

0.0166 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5030 L/kg (MCI method)

Log Koc: 3.702 (MCI method)

Koc : 437.7 L/kg (Kow method)

Log Koc: 2.641 (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 = 1.724 (BCF = 52.96 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7966 days (HL = 0.1597 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.649 (BCF = 44.54)

Log BAF Arnot-Gobas method (upper trophic) = 1.649 (BAF = 44.54)

log Kow used: 3.12 (estimated)

Volatilization from Water:

Henry LC: 3.75E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.562E+004 hours (1068 days)

Half-Life from Model Lake : 2.797E+005 hours (1.165E+004 days)

Removal In Wastewater Treatment:

Total removal: 6.85 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.72 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 0.147 8.75 1000

Water 13.5 900 1000

Soil 82.5 1.8e+003 1000

Sediment 3.91 8.1e+003 0

Persistence Time: 1.45e+003 hr

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