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CAS Num: 067801-42-7

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

CHEM : Benzoic acid, 2-[(3,5,5-trimethylhexylidene)amino]-, methylester

MOL FOR: C17 H25 N1 O2

MOL WT : 275.39

------------------------------ 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) = 5.07

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

Boiling Pt (deg C): 338.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 79.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.62E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0102 (Modified Grain method)

Subcooled liquid VP: 0.000249 mm Hg (25 deg C, Mod-Grain method)

: 0.0333 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.792

log Kow used: 5.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.4428 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 : 7.58E-005 atm-m3/mole (7.68E+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: 3.486E-005 atm-m3/mole (3.532E+000 Pa-m3/mole)

VP: 7.62E-005 mm Hg (source: MPBPVP)

WS: 0.792 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.07 (KowWin est)

Log Kaw used: -2.509 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.579

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6067

Biowin2 (Non-Linear Model) : 0.8107

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5187 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5259 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3366

Biowin6 (MITI Non-Linear Model): 0.2071

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3856

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): 0.0332 Pa (0.000249 mm Hg)

Log Koa (Koawin est ): 7.579

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

Mackay model : 9.04E-005

Octanol/air (Koa) model: 9.31E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00325

Mackay model : 0.00718

Octanol/air (Koa) model: 0.000744

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.5071 E-12 cm3/molecule-sec

Half-Life = 1.125 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.501 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00522 (Junge-Pankow, Mackay avg)

0.000744 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.47E+004 L/kg (MCI method)

Log Koc: 4.167 (MCI method)

Koc : 4612 L/kg (Kow method)

Log Koc: 3.664 (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 = 3.014 (BCF = 1033 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2139 days (HL = 0.6111 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.396 (BCF = 248.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.397 (BAF = 249.3)

log Kow used: 5.07 (estimated)

Volatilization from Water:

Henry LC: 7.58E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 14.51 hours

Half-Life from Model Lake : 297.5 hours (12.39 days)

Removal In Wastewater Treatment:

Total removal: 80.03 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 78.75 percent

Total to Air: 0.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.01 27 1000

Water 12.3 900 1000

Soil 76.4 1.8e+003 1000

Sediment 10.4 8.1e+003 0

Persistence Time: 1.13e+003 hr

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