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CAS Num: 000110-74-7
SMILES : O=COCCC
CHEM : Formic acid, propyl ester
MOL FOR: C4 H8 O2
MOL WT : 88.11
------------------------------ 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) = 0.81
Log Kow (Exper. database match) = 0.83
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 80.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -73.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 84 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.12E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -92.9 deg C
BP (exp database): 80.9 deg C
VP (exp database): 8.26E+01 mm Hg (1.10E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.459e+004
log Kow used: 0.83 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.2e+004 mg/L (22 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23696 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.23E-004 atm-m3/mole (4.29E+001 Pa-m3/mole)
Group Method: 3.88E-004 atm-m3/mole (3.93E+001 Pa-m3/mole)
Exper Database: 4.35E-04 atm-m3/mole (4.41E+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: 3.960E-004 atm-m3/mole (4.013E+001 Pa-m3/mole)
VP: 84 mm Hg (source: MPBPVP)
WS: 2.46E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.83 (exp database)
Log Kaw used: -1.750 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.580
Log Koa (experimental database): 2.660
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8798
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1447 (weeks )
Biowin4 (Primary Survey Model) : 3.9496 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8930
Biowin6 (MITI Non-Linear Model): 0.9647
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9803
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): 1.1E+004 Pa (82.6 mm Hg)
Log Koa (Exp database): 2.660
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.72E-010
Octanol/air (Koa) model: 1.12E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.84E-009
Mackay model : 2.18E-008
Octanol/air (Koa) model: 8.98E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.1542 E-12 cm3/molecule-sec
Half-Life = 3.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 40.692 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.58E-008 (Junge-Pankow, Mackay avg)
8.98E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.638 L/kg (MCI method)
Log Koc: 0.822 (MCI method)
Koc : 20.83 L/kg (Kow method)
Log Koc: 1.319 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec
Kb Half-Life at pH 8: 15.304 hours
Kb Half-Life at pH 7: 6.376 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9750 days (HL = 0.01059 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.041 (BCF = 1.099)
Log BAF Arnot-Gobas method (upper trophic) = 0.041 (BAF = 1.099)
log Kow used: 0.83 (expkow database)
Volatilization from Water:
Henry LC: 0.000435 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.221 hours
Half-Life from Model Lake : 102.9 hours (4.289 days)
Removal In Wastewater Treatment:
Total removal: 17.89 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.53 percent
Total to Air: 16.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 22.8 108 1000
Water 44.2 360 1000
Soil 32.9 720 1000
Sediment 0.0934 3.24e+003 0
Persistence Time: 187 hr