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CAS Num: 000089-43-0

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

CHEM : Benzoic acid, 2- (7-hydroxy-3,7-dimethyloctylidene)amino -, methyl es


MOL FOR: C18 H27 N1 O3

MOL WT : 305.42

------------------------------ 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) = 4.10

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

Boiling Pt (deg C): 384.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 128.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.88E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 6.5E-006 (Modified Grain method)

Subcooled liquid VP: 5.29E-007 mm Hg (25 deg C, Mod-Grain method)

: 7.06E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.603

log Kow used: 4.10 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 158.95 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Schiff Bases

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

Bond Method : 3.68E-009 atm-m3/mole (3.73E-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: 5.443E-009 atm-m3/mole (5.515E-004 Pa-m3/mole)

VP: 4.88E-008 mm Hg (source: MPBPVP)

WS: 3.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.10 (KowWin est)

Log Kaw used: -6.823 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.923

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5924

Biowin2 (Non-Linear Model) : 0.7365

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4523 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4826 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3457

Biowin6 (MITI Non-Linear Model): 0.2027

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2540

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): 7.05E-005 Pa (5.29E-007 mm Hg)

Log Koa (Koawin est ): 10.923

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

Mackay model : 0.0425

Octanol/air (Koa) model: 0.0206

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.606

Mackay model : 0.773

Octanol/air (Koa) model: 0.622

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.9575 E-12 cm3/molecule-sec

Half-Life = 0.670 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.043 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.689 (Junge-Pankow, Mackay avg)

0.622 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2348 L/kg (MCI method)

Log Koc: 3.371 (MCI method)

Koc : 519.9 L/kg (Kow method)

Log Koc: 2.716 (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 = 2.372 (BCF = 235.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7868 days (HL = 0.1634 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.823 (BCF = 66.55)

Log BAF Arnot-Gobas method (upper trophic) = 1.823 (BAF = 66.55)

log Kow used: 4.10 (estimated)

Volatilization from Water:

Henry LC: 3.68E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.78E+005 hours (1.159E+004 days)

Half-Life from Model Lake : 3.033E+006 hours (1.264E+005 days)

Removal In Wastewater Treatment:

Total removal: 34.83 percent

Total biodegradation: 0.36 percent

Total sludge adsorption: 34.47 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 0.061 16.1 1000

Water 11.9 900 1000

Soil 86.4 1.8e+003 1000

Sediment 1.59 8.1e+003 0

Persistence Time: 1.73e+003 hr

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