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CAS Number: 989-38-8

SMILES : O=C(OCC)c(ccc1)c(c1)C(c(cc(c2N(H)(H)(CL)CC)C)c(c2)O3)=C(C=C(C4=NCC)C)

C3=C4

CHEM : 2-[6-(Ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoic

acid, Ethyl ester, Monohydrochloride

MOL FOR: C28 H31 CL1 N2 O3

MOL WT : 479.02

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

Water Solubility (mg/L): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 4.02

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

Boiling Pt (deg C): 704.58 (Adapted Stein & Brown method)

Melting Pt (deg C): 308.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.45E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 1.13E-014 (Modified Grain method)

Subcooled liquid VP: 1.26E-013 mm Hg (25 deg C, Mod-Grain method)

: 1.68E-011 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.3619

log Kow used: 4.02 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 2e+004 mg/L ( deg C)

Exper. Ref: GREEN,FJ (1990)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.9188e-005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Schiff Bases

Vinyl/Allyl Ethers

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

Bond Method : 2.56E-018 atm-m3/mole (2.59E-013 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: 1.472E-016 atm-m3/mole (1.491E-011 Pa-m3/mole)

VP: 8.45E-017 mm Hg (source: MPBPVP)

WS: 0.362 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.02 (KowWin est)

Log Kaw used: -15.980 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.000

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8803

Biowin2 (Non-Linear Model) : 0.9574

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1478 (months )

Biowin4 (Primary Survey Model) : 3.3942 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0698

Biowin6 (MITI Non-Linear Model): 0.0079

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5835

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): 1.68E-011 Pa (1.26E-013 mm Hg)

Log Koa (Koawin est ): 20.000

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

Mackay model : 1.79E+005

Octanol/air (Koa) model: 2.45E+007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 297.5572 E-12 cm3/molecule-sec

Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.881 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 759.034973 E-17 cm3/molecule-sec

Half-Life = 0.002 Days (at 7E11 mol/cm3)

Half-Life = 2.174 Min

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.701E+006 L/kg (MCI method)

Log Koc: 6.431 (MCI method)

Koc : 1246 L/kg (Kow method)

Log Koc: 3.096 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2212 days (HL = 1.664 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.629 (BCF = 426)

Log BAF Arnot-Gobas method (upper trophic) = 2.630 (BAF = 426.6)

log Kow used: 4.02 (estimated)

Volatilization from Water:

Henry LC: 2.56E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.006E+014 hours (2.086E+013 days)

Half-Life from Model Lake : 5.461E+015 hours (2.275E+014 days)

Removal In Wastewater Treatment:

Total removal: 30.99 percent

Total biodegradation: 0.33 percent

Total sludge adsorption: 30.66 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 7.64e-005 0.0348 1000

Water 1.36 1.44e+003 1000

Soil 40.5 2.88e+003 1000

Sediment 58.2 1.3e+004 0

Persistence Time: 5.7e+003 hr

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