SMILES : O=C(OCC)C(C=C=C)C
CHEM : 3,4-Pentadienoic acid, 2-methyl-, ethyl ester
CAS NUM: 060523-21-9
MOL FOR: C8 H12 O2
MOL WT : 140.18
------------------------------ 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) = 2.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 157.20 (Adapted Stein & Brown method)
Melting Pt (deg C): -41.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.87 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 599.2
log Kow used: 2.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1136.3 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.06E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.835E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.51 (KowWin est)
Log Kaw used: -1.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.290
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8550
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0296 (weeks )
Biowin4 (Primary Survey Model) : 3.8744 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6570
Biowin6 (MITI Non-Linear Model): 0.7988
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4884
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): 348 Pa (2.61 mm Hg)
Log Koa (Koawin est ): 4.290
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.62E-009
Octanol/air (Koa) model: 4.79E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.11E-007
Mackay model : 6.9E-007
Octanol/air (Koa) model: 3.83E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.4304 E-12 cm3/molecule-sec
Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.839 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.097500 E-17 cm3/molecule-sec
Half-Life = 11.754 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 5.01E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 28.03
Log Koc: 1.448
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.180E-002 L/mol-sec
Kb Half-Life at pH 8: 1.862 years
Kb Half-Life at pH 7: 18.616 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.234 (BCF = 17.12)
log Kow used: 2.51 (estimated)
Volatilization from Water:
Henry LC: 0.000406 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.021 hours
Half-Life from Model Lake : 131.1 hours (5.462 days)
Removal In Wastewater Treatment:
Total removal: 18.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.70 percent
Total to Air: 15.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.8 7.47 1000
Water 25.8 360 1000
Soil 72.3 720 1000
Sediment 0.182 3.24e+003 0
Persistence Time: 303 hr