SMILES : O=C(OCCC=CCC)C(=CC)C
CHEM : 2-Butenoic acid, 2-methyl-, 3-hexenyl ester, (E,Z)-
CAS NUM: 067883-79-8
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 235.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0572 (Mean VP of Antoine & Grain methods)
MP (exp database): <25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 23.73
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 112.82 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.24E-004 atm-m3/mole
Group Method: 4.06E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.781E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -1.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.403
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9434
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2349 (weeks )
Biowin4 (Primary Survey Model) : 4.0828 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6817
Biowin6 (MITI Non-Linear Model): 0.7581
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3089
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): 7.27 Pa (0.0545 mm Hg)
Log Koa (Koawin est ): 5.403
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.13E-007
Octanol/air (Koa) model: 6.21E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.49E-005
Mackay model : 3.3E-005
Octanol/air (Koa) model: 4.97E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.1752 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 98.7752 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.408 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.299 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 2.4E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 418
Log Koc: 2.621
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.522E-003 L/mol-sec
Kb Half-Life at pH 8: 14.428 years
Kb Half-Life at pH 7: 144.275 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.325 (BCF = 211.2)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.865 hours
Half-Life from Model Lake : 149.5 hours (6.228 days)
Removal In Wastewater Treatment:
Total removal: 36.74 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 25.07 percent
Total to Air: 11.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.14 0.912 1000
Water 17.6 360 1000
Soil 80.3 720 1000
Sediment 1.93 3.24e+003 0
Persistence Time: 421 hr