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CAS Num: 000094-30-4
SMILES : O=C(OCC)c(ccc(OC)c1)c1
CHEM : Benzoic acid, 4-methoxy-, ethyl ester
MOL FOR: C10 H12 O3
MOL WT : 180.21
------------------------------ 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) = 2.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 252.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00949 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.26 (Mean VP of Antoine & Grain methods)
MP (exp database): 7.5 deg C
BP (exp database): 269.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 489.9
log Kow used: 2.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 631.85 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-006 atm-m3/mole (2.76E-001 Pa-m3/mole)
Group Method: 1.99E-005 atm-m3/mole (2.01E+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: 4.593E-006 atm-m3/mole (4.654E-001 Pa-m3/mole)
VP: 0.00949 mm Hg (source: MPBPVP)
WS: 490 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.40 (KowWin est)
Log Kaw used: -3.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.352
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9678
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8830 (weeks )
Biowin4 (Primary Survey Model) : 3.8938 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7981
Biowin6 (MITI Non-Linear Model): 0.8850
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6711
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): 1.29 Pa (0.0097 mm Hg)
Log Koa (Koawin est ): 6.352
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.32E-006
Octanol/air (Koa) model: 5.52E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.38E-005
Mackay model : 0.000186
Octanol/air (Koa) model: 4.42E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.4428 E-12 cm3/molecule-sec
Half-Life = 1.133 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.593 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000135 (Junge-Pankow, Mackay avg)
4.42E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 78.45 L/kg (MCI method)
Log Koc: 1.895 (MCI method)
Koc : 175 L/kg (Kow method)
Log Koc: 2.243 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.963E-002 L/mol-sec
Kb Half-Life at pH 8: 202.433 days
Kb Half-Life at pH 7: 5.542 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.251 (BCF = 17.81 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9392 days (HL = 0.115 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.208 (BCF = 16.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.208 (BAF = 16.13)
log Kow used: 2.40 (estimated)
Volatilization from Water:
Henry LC: 1.99E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 40.87 hours (1.703 days)
Half-Life from Model Lake : 558.4 hours (23.27 days)
Removal In Wastewater Treatment:
Total removal: 3.90 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 percent
Total to Air: 1.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.43 27.2 1000
Water 28.1 360 1000
Soil 69.3 720 1000
Sediment 0.141 3.24e+003 0
Persistence Time: 425 hr