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CAS Num: 020665-85-4
SMILES : O=C(Oc(c(OC)cc(c1)C(=O))c1)C(C)C
CHEM : Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester
MOL FOR: C12 H14 O4
MOL WT : 222.24
------------------------------ 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) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 314.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000262 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0349 (Modified Grain method)
Subcooled liquid VP: 0.000923 mm Hg (25 deg C, Mod-Grain method)
: 0.123 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 366.1
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 802.07 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.68E-008 atm-m3/mole (1.71E-003 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: 2.093E-007 atm-m3/mole (2.120E-002 Pa-m3/mole)
VP: 0.000262 mm Hg (source: MPBPVP)
WS: 366 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -6.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.463
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2325
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8125 (weeks )
Biowin4 (Primary Survey Model) : 4.0298 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9765
Biowin6 (MITI Non-Linear Model): 0.9498
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6177
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): 0.123 Pa (0.000923 mm Hg)
Log Koa (Koawin est ): 8.463
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.44E-005
Octanol/air (Koa) model: 7.13E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00088
Mackay model : 0.00195
Octanol/air (Koa) model: 0.00567
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.6552 E-12 cm3/molecule-sec
Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.815 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00141 (Junge-Pankow, Mackay avg)
0.00567 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 90.85 L/kg (Kow method)
Log Koc: 1.958 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.676E+000 L/mol-sec
Kb Half-Life at pH 8: 4.786 days
Kb Half-Life at pH 7: 47.861 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.182 (BCF = 15.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0691 days (HL = 0.0853 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.086 (BCF = 12.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.086 (BAF = 12.19)
log Kow used: 2.30 (estimated)
Volatilization from Water:
Henry LC: 1.68E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.196E+004 hours (2165 days)
Half-Life from Model Lake : 5.669E+005 hours (2.362E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 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 0.27 9.63 1000
Water 32.7 360 1000
Soil 66.9 720 1000
Sediment 0.0737 3.24e+003 0
Persistence Time: 548 hr