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CAS Number: 23676-09-7
SMILES : c1cc(OCC)ccc1C(=O)OCC
CHEM : Ethyl 4-ethoxybenzoate
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.89
Log Kow (Exper. database match) = 3.60
Exper. Ref: TSCATS
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0049 (Modified Grain method)
VP (Pa, 25 deg C) : 0.653 (Modified Grain method)
BP (exp database): 275 deg C
Subcooled liquid VP: 0.00728 mm Hg (25 deg C, Mod-Grain method)
: 0.971 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 39.44
log Kow used: 3.60 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 197.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.62E-006 atm-m3/mole (3.67E-001 Pa-m3/mole)
Group Method: 2.68E-005 atm-m3/mole (2.72E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.175E-005 atm-m3/mole (3.217E+000 Pa-m3/mole)
VP: 0.0049 mm Hg (source: MPBPVP)
WS: 39.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (exp database)
Log Kaw used: -3.830 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.430
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9612
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8520 (weeks )
Biowin4 (Primary Survey Model) : 3.8736 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8058
Biowin6 (MITI Non-Linear Model): 0.8875
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6971
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): 0.971 Pa (0.00728 mm Hg)
Log Koa (Koawin est ): 7.430
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E-006
Octanol/air (Koa) model: 6.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000112
Mackay model : 0.000247
Octanol/air (Koa) model: 0.000528
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.7866 E-12 cm3/molecule-sec
Half-Life = 0.723 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.680 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000179 (Junge-Pankow, Mackay avg)
0.000528 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 143 L/kg (MCI method)
Log Koc: 2.155 (MCI method)
Koc : 806.7 L/kg (Kow method)
Log Koc: 2.907 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.183E-002 L/mol-sec
Kb Half-Life at pH 8: 1.856 years
Kb Half-Life at pH 7: 18.565 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.042 (BCF = 110.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5823 days (HL = 0.2617 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.942 (BCF = 87.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.942 (BAF = 87.53)
log Kow used: 3.60 (expkow database)
Volatilization from Water:
Henry LC: 2.68E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 31.87 hours (1.328 days)
Half-Life from Model Lake : 464.5 hours (19.35 days)
Removal In Wastewater Treatment:
Total removal: 16.65 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.21 percent
Total to Air: 1.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.71 17.4 1000
Water 26 360 1000
Soil 72 720 1000
Sediment 0.194 3.24e+003 0
Persistence Time: 433 hr