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CAS Num: 000106-70-7
SMILES : O=C(OC)CCCCC
CHEM : Hexanoic acid, methyl ester
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ 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) = 2.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 148.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 547 (Mean VP of Antoine & Grain methods)
MP (exp database): -71 deg C
BP (exp database): 149.5 deg C
VP (exp database): 3.72E+00 mm Hg (4.96E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 925.9
log Kow used: 2.34 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1330 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1409 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.45E-004 atm-m3/mole (5.52E+001 Pa-m3/mole)
Group Method: 4.66E-004 atm-m3/mole (4.72E+001 Pa-m3/mole)
Exper Database: 3.67E-04 atm-m3/mole (3.72E+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: 7.585E-004 atm-m3/mole (7.686E+001 Pa-m3/mole)
VP: 4.1 mm Hg (source: MPBPVP)
WS: 926 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.34 (KowWin est)
Log Kaw used: -1.824 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.164
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9682
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3500 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1579 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8671
Biowin6 (MITI Non-Linear Model): 0.9512
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6350
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): 496 Pa (3.72 mm Hg)
Log Koa (Koawin est ): 4.164
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.05E-009
Octanol/air (Koa) model: 3.58E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.18E-007
Mackay model : 4.84E-007
Octanol/air (Koa) model: 2.86E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.7159 E-12 cm3/molecule-sec
Half-Life = 2.268 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.217 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.51E-007 (Junge-Pankow, Mackay avg)
2.86E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.37 L/kg (MCI method)
Log Koc: 1.549 (MCI method)
Koc : 142.5 L/kg (Kow method)
Log Koc: 2.154 (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 = 1.209 (BCF = 16.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2919 days (HL = 0.05106 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.000 (BCF = 10)
Log BAF Arnot-Gobas method (upper trophic) = 1.000 (BAF = 10)
log Kow used: 2.34 (estimated)
Volatilization from Water:
Henry LC: 0.000367 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.985 hours
Half-Life from Model Lake : 128.2 hours (5.343 days)
Removal In Wastewater Treatment:
Total removal: 16.60 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.35 percent
Total to Air: 14.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 12.9 54.4 1000
Water 32.5 208 1000
Soil 54.4 416 1000
Sediment 0.0977 1.87e+003 0
Persistence Time: 190 hr