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CAS Number: 542-55-2
SMILES : O=COCC(C)C
CHEM : Formic acid, 2-methylpropyl ester
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 89.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -72.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 40.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.39E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -95.8 deg C
BP (exp database): 98.2 deg C
VP (exp database): 4.01E+01 mm Hg (5.35E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.035e+004
log Kow used: 1.23 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.02e+004 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13368 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.62E-004 atm-m3/mole (5.69E+001 Pa-m3/mole)
Group Method: 6.58E-004 atm-m3/mole (6.67E+001 Pa-m3/mole)
Exper Database: 5.28E-04 atm-m3/mole (5.35E+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: 5.258E-004 atm-m3/mole (5.328E+001 Pa-m3/mole)
VP: 40.5 mm Hg (source: MPBPVP)
WS: 1.04E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (KowWin est)
Log Kaw used: -1.666 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.896
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8731
Biowin2 (Non-Linear Model) : 0.9965
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1137 (weeks )
Biowin4 (Primary Survey Model) : 3.9293 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7516
Biowin6 (MITI Non-Linear Model): 0.9162
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7089
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): 5.35E+003 Pa (40.1 mm Hg)
Log Koa (Koawin est ): 2.896
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.61E-010
Octanol/air (Koa) model: 1.93E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.03E-008
Mackay model : 4.49E-008
Octanol/air (Koa) model: 1.55E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.5589 E-12 cm3/molecule-sec
Half-Life = 2.346 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.154 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.26E-008 (Junge-Pankow, Mackay avg)
1.55E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.17 L/kg (MCI method)
Log Koc: 1.008 (MCI method)
Koc : 34.66 L/kg (Kow method)
Log Koc: 1.540 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.082E+000 L/mol-sec
Kb Half-Life at pH 8: 23.823 hours
Kb Half-Life at pH 7: 9.926 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.476 (BCF = 2.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8597 days (HL = 0.01381 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.168 (BCF = 1.471)
Log BAF Arnot-Gobas method (upper trophic) = 0.168 (BAF = 1.471)
log Kow used: 1.23 (estimated)
Volatilization from Water:
Henry LC: 0.000528 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.152 hours
Half-Life from Model Lake : 108.2 hours (4.509 days)
Removal In Wastewater Treatment:
Total removal: 20.41 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.53 percent
Total to Air: 18.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 18.4 56.3 1000
Water 45.8 360 1000
Soil 35.6 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 173 hr