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CAS Num: 000589-40-2
SMILES : O=COC(CC)C
CHEM : Formic acid, 1-methylpropyl ester
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ 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) = 1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 42.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.68E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 97 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 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: 9.09E-004 atm-m3/mole (9.21E+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: 5.531E-004 atm-m3/mole (5.604E+001 Pa-m3/mole)
VP: 42.6 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: -1.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.869
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): 5.41E+003 Pa (40.6 mm Hg)
Log Koa (Koawin est ): 2.869
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.54E-010
Octanol/air (Koa) model: 1.82E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2E-008
Mackay model : 4.43E-008
Octanol/air (Koa) model: 1.45E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.3013 E-12 cm3/molecule-sec
Half-Life = 2.018 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.211 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.22E-008 (Junge-Pankow, Mackay avg)
1.45E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.65 L/kg (MCI method)
Log Koc: 1.027 (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 : 7.688E+000 L/mol-sec
Kb Half-Life at pH 8: 1.043 days
Kb Half-Life at pH 7: 10.435 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: 0.000909 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.682 hours
Half-Life from Model Lake : 103.1 hours (4.295 days)
Removal In Wastewater Treatment:
Total removal: 29.02 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.40 percent
Total to Air: 27.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 21.3 48.4 1000
Water 50.1 360 1000
Soil 28.6 720 1000
Sediment 0.114 3.24e+003 0
Persistence Time: 145 hr