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CAS Number: 3852-09-3
SMILES : O=C(OC)CCOC
CHEM : Propanoic acid, 3-methoxy-, methyl ester
MOL FOR: C5 H10 O3
MOL WT : 118.13
------------------------------ 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) = 0.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 126.68 (Adapted Stein & Brown method)
Melting Pt (deg C): -51.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.59 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 745 (Mean VP of Antoine & Grain methods)
BP (exp database): 142.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.396e+004
log Kow used: 0.10 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7.5e+005 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8534e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.72E-006 atm-m3/mole (2.76E-001 Pa-m3/mole)
Group Method: 2.62E-007 atm-m3/mole (2.66E-002 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: 1.035E-005 atm-m3/mole (1.049E+000 Pa-m3/mole)
VP: 5.59 mm Hg (source: MPBPVP)
WS: 8.4E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.10 (KowWin est)
Log Kaw used: -3.954 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5181
Biowin2 (Non-Linear Model) : 0.8788
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0697 (weeks )
Biowin4 (Primary Survey Model) : 3.8965 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8056
Biowin6 (MITI Non-Linear Model): 0.9131
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6435
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): 684 Pa (5.13 mm Hg)
Log Koa (Koawin est ): 4.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.39E-009
Octanol/air (Koa) model: 2.78E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.58E-007
Mackay model : 3.51E-007
Octanol/air (Koa) model: 2.22E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0684 E-12 cm3/molecule-sec
Half-Life = 1.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.154 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.55E-007 (Junge-Pankow, Mackay avg)
2.22E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.608 L/kg (MCI method)
Log Koc: 0.416 (MCI method)
Koc : 6.671 L/kg (Kow method)
Log Koc: 0.824 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.260E-002 L/mol-sec
Kb Half-Life at pH 8: 97.114 days
Kb Half-Life at pH 7: 2.659 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) = -2.0549 days (HL = 0.008813 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9277)
Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9277)
log Kow used: 0.10 (estimated)
Volatilization from Water:
Henry LC: 2.62E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2430 hours (101.2 days)
Half-Life from Model Lake : 2.66E+004 hours (1108 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.96 28.3 1000
Water 41.9 360 1000
Soil 56 720 1000
Sediment 0.0813 3.24e+003 0
Persistence Time: 410 hr