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CAS Num: 000624-24-8
SMILES : O=C(OC)CCCC
CHEM : Pentanoic acid, methyl 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) = 1.85
Log Kow (Exper. database match) = 1.96
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 125.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 11.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.5E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 127.4 deg C
VP (exp database): 1.91E+01 mm Hg (2.55E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2196
log Kow used: 1.96 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5060 mg/L (25 deg C)
Exper. Ref: KUHNE,R ET AL. (1995)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4329.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-004 atm-m3/mole (4.16E+001 Pa-m3/mole)
Group Method: 3.30E-004 atm-m3/mole (3.34E+001 Pa-m3/mole)
Exper Database: 3.18E-04 atm-m3/mole (3.22E+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: 7.795E-004 atm-m3/mole (7.899E+001 Pa-m3/mole)
VP: 11.2 mm Hg (source: MPBPVP)
WS: 2.2E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (exp database)
Log Kaw used: -1.886 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.846
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) : 0.8594
Biowin6 (MITI Non-Linear Model): 0.9501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6090
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): 2.55E+003 Pa (19.1 mm Hg)
Log Koa (Koawin est ): 3.846
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-009
Octanol/air (Koa) model: 1.72E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.25E-008
Mackay model : 9.42E-008
Octanol/air (Koa) model: 1.38E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.3029 E-12 cm3/molecule-sec
Half-Life = 3.238 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 38.861 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.84E-008 (Junge-Pankow, Mackay avg)
1.38E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.41 L/kg (MCI method)
Log Koc: 1.288 (MCI method)
Koc : 87.83 L/kg (Kow method)
Log Koc: 1.944 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec
Kb Half-Life at pH 8: 120.916 days
Kb Half-Life at pH 7: 3.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.960 (BCF = 9.124 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3962 days (HL = 0.04016 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.728 (BCF = 5.347)
Log BAF Arnot-Gobas method (upper trophic) = 0.728 (BAF = 5.347)
log Kow used: 1.96 (expkow database)
Volatilization from Water:
Henry LC: 0.000318 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.084 hours
Half-Life from Model Lake : 124 hours (5.167 days)
Removal In Wastewater Treatment:
Total removal: 14.73 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 12.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 16.5 77.7 1000
Water 34.9 208 1000
Soil 48.5 416 1000
Sediment 0.0855 1.87e+003 0
Persistence Time: 184 hr