SMILES : CCCCCC(=O)OCC=C(C)C
CHEM : Hexanoic acid, 3-methyl-2-butenyl ester
CAS NUM: 076649-22-4
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 230.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0769 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.2
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 51.563 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.76E-003 atm-m3/mole
Group Method: 9.30E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.227E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -1.143 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.283
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9424
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2305 (weeks )
Biowin4 (Primary Survey Model) : 4.0799 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7621
Biowin6 (MITI Non-Linear Model): 0.8683
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5079
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): 9.68 Pa (0.0726 mm Hg)
Log Koa (Koawin est ): 5.283
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.1E-007
Octanol/air (Koa) model: 4.71E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.12E-005
Mackay model : 2.48E-005
Octanol/air (Koa) model: 3.77E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.1647 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.378 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 390.9
Log Koc: 2.592
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
Kb Half-Life at pH 8: 44.625 days
Kb Half-Life at pH 7: 1.222 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.490 (BCF = 309.2)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 0.00093 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.248 hours
Half-Life from Model Lake : 138.3 hours (5.761 days)
Removal In Wastewater Treatment:
Total removal: 51.42 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 32.86 percent
Total to Air: 18.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0851 0.519 1000
Water 16.3 360 1000
Soil 80.8 720 1000
Sediment 2.82 3.24e+003 0
Persistence Time: 416 hr