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CAS Number: 15823-04-8
SMILES : c(cc(c1)CCC(=O)OC)c(c1)OC
CHEM : BENZENEPROPANOIC ACID, 4-METHOXY-, METHYL ESTER
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.65
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): 0.00645 (Modified Grain method)
VP (Pa, 25 deg C) : 0.86 (Modified Grain method)
Subcooled liquid VP: 0.0096 mm Hg (25 deg C, Mod-Grain method)
: 1.28 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 253.9
log Kow used: 2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 148.36 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-006 atm-m3/mole (1.13E-001 Pa-m3/mole)
Group Method: 2.81E-006 atm-m3/mole (2.85E-001 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: 6.492E-006 atm-m3/mole (6.578E-001 Pa-m3/mole)
VP: 0.00645 mm Hg (source: MPBPVP)
WS: 254 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (KowWin est)
Log Kaw used: -4.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.993
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0158
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7772 (weeks )
Biowin4 (Primary Survey Model) : 3.8051 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7007
Biowin6 (MITI Non-Linear Model): 0.8193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5493
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): 1.28 Pa (0.0096 mm Hg)
Log Koa (Koawin est ): 6.993
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.34E-006
Octanol/air (Koa) model: 2.42E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.46E-005
Mackay model : 0.000187
Octanol/air (Koa) model: 0.000193
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.7509 E-12 cm3/molecule-sec
Half-Life = 0.372 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.464 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000136 (Junge-Pankow, Mackay avg)
0.000193 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 140.1 L/kg (MCI method)
Log Koc: 2.146 (MCI method)
Koc : 240.6 L/kg (Kow method)
Log Koc: 2.381 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.515E-002 L/mol-sec
Kb Half-Life at pH 8: 94.207 days
Kb Half-Life at pH 7: 2.579 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.417 (BCF = 26.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0560 days (HL = 0.08791 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.293 (BCF = 19.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.293 (BAF = 19.65)
log Kow used: 2.65 (estimated)
Volatilization from Water:
Henry LC: 2.81E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 291.8 hours (12.16 days)
Half-Life from Model Lake : 3300 hours (137.5 days)
Removal In Wastewater Treatment:
Total removal: 3.75 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.49 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.859 8.93 1000
Water 27.1 360 1000
Soil 71.9 720 1000
Sediment 0.199 3.24e+003 0
Persistence Time: 447 hr