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CAS Num: 067801-44-9

SMILES : O=C(OC)c(c(N=CCCCCCCC)ccc1)c1

CHEM : Benzoic acid, 2-(octylideneamino)-, methyl ester

MOL FOR: C16 H23 N1 O2

MOL WT : 261.37

------------------------------ 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) = 4.77

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

Boiling Pt (deg C): 345.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.83E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00645 (Modified Grain method)

Subcooled liquid VP: 0.000169 mm Hg (25 deg C, Mod-Grain method)

: 0.0225 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.737

log Kow used: 4.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.6895 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Schiff Bases

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

Bond Method : 5.71E-005 atm-m3/mole (5.78E+000 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: 9.563E-006 atm-m3/mole (9.690E-001 Pa-m3/mole)

VP: 4.83E-005 mm Hg (source: MPBPVP)

WS: 1.74 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.77 (KowWin est)

Log Kaw used: -2.632 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.402

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9057

Biowin2 (Non-Linear Model) : 0.9946

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0601 (weeks )

Biowin4 (Primary Survey Model) : 3.9687 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5578

Biowin6 (MITI Non-Linear Model): 0.6042

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1394

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0225 Pa (0.000169 mm Hg)

Log Koa (Koawin est ): 7.402

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

Mackay model : 0.000133

Octanol/air (Koa) model: 6.19E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00479

Mackay model : 0.0105

Octanol/air (Koa) model: 0.000495

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.4582 E-12 cm3/molecule-sec

Half-Life = 0.933 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.202 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00766 (Junge-Pankow, Mackay avg)

0.000495 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.401E+004 L/kg (MCI method)

Log Koc: 4.146 (MCI method)

Koc : 3147 L/kg (Kow method)

Log Koc: 3.498 (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 = 2.812 (BCF = 648.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3869 days (HL = 0.4103 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.226 (BCF = 168.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.227 (BAF = 168.5)

log Kow used: 4.77 (estimated)

Volatilization from Water:

Henry LC: 5.71E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 18.23 hours

Half-Life from Model Lake : 334.4 hours (13.93 days)

Removal In Wastewater Treatment:

Total removal: 69.52 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 68.10 percent

Total to Air: 0.81 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.85 22.4 1000

Water 19.6 360 1000

Soil 70.4 720 1000

Sediment 8.08 3.24e+003 0

Persistence Time: 493 hr

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