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CAS Num: 000638-49-3
SMILES : O=COCCCCC
CHEM : Formic acid, pentyl ester
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ 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) = 1.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 127.92 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.83 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.31E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -73.5 deg C
BP (exp database): 130.4 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3066
log Kow used: 1.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2634.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-004 atm-m3/mole (7.55E+001 Pa-m3/mole)
Group Method: 7.73E-004 atm-m3/mole (7.84E+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: 4.900E-004 atm-m3/mole (4.965E+001 Pa-m3/mole)
VP: 9.83 mm Hg (source: MPBPVP)
WS: 3.07E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.79 (KowWin est)
Log Kaw used: -1.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.306
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9749
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3810 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1782 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9084
Biowin6 (MITI Non-Linear Model): 0.9663
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7146
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): 1.21E+003 Pa (9.1 mm Hg)
Log Koa (Koawin est ): 3.306
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.47E-009
Octanol/air (Koa) model: 4.97E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.93E-008
Mackay model : 1.98E-007
Octanol/air (Koa) model: 3.97E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.9803 E-12 cm3/molecule-sec
Half-Life = 1.789 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.462 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.44E-007 (Junge-Pankow, Mackay avg)
3.97E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 22.05 L/kg (MCI method)
Log Koc: 1.343 (MCI method)
Koc : 70.73 L/kg (Kow method)
Log Koc: 1.850 (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 = 0.848 (BCF = 7.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6693 days (HL = 0.02141 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.502 (BCF = 3.178)
Log BAF Arnot-Gobas method (upper trophic) = 0.502 (BAF = 3.178)
log Kow used: 1.79 (estimated)
Volatilization from Water:
Henry LC: 0.000773 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.916 hours
Half-Life from Model Lake : 111.3 hours (4.636 days)
Removal In Wastewater Treatment:
Total removal: 26.30 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.60 percent
Total to Air: 24.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 18 42.9 1000
Water 40.6 208 1000
Soil 41.2 416 1000
Sediment 0.103 1.87e+003 0
Persistence Time: 140 hr