SMILES : O=C(OCCCCC)CCCCC
CHEM : Hexanoic acid, pentyl ester
CAS NUM: 000540-07-8
MOL FOR: C11 H22 O2
MOL WT : 186.30
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 229.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0972 (Mean VP of Antoine & Grain methods)
MP (exp database): -57.5 deg C
BP (exp database): 225.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 10.87
log Kow used: 4.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.338 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.69E-003 atm-m3/mole
Group Method: 1.77E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.192E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (KowWin est)
Log Kaw used: -1.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.461
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0499
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5244 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3461 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8978
Biowin6 (MITI Non-Linear Model): 0.9556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4213
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): 12.2 Pa (0.0912 mm Hg)
Log Koa (Koawin est ): 5.461
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.47E-007
Octanol/air (Koa) model: 7.1E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.91E-006
Mackay model : 1.97E-005
Octanol/air (Koa) model: 5.68E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.4786 E-12 cm3/molecule-sec
Half-Life = 1.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.249 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.43E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 466.3
Log Koc: 2.669
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.612 (BCF = 40.97)
log Kow used: 4.30 (estimated)
Volatilization from Water:
Henry LC: 0.00177 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.665 hours
Half-Life from Model Lake : 134.6 hours (5.607 days)
Removal In Wastewater Treatment:
Total removal: 63.49 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 38.63 percent
Total to Air: 24.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.41 24.5 1000
Water 19.1 208 1000
Soil 73.5 416 1000
Sediment 2.96 1.87e+003 0
Persistence Time: 266 hr