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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