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CAS Number:
SMILES : CCC(=O)OCC(CCC(=C)C)C(=C)C
CHEM : (5-methyl-2-prop-1-en-2-ylhex-5-enyl) propanoate
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0407 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.43 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.883
log Kow used: 5.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6141 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-003 atm-m3/mole (2.34E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.982E-003 atm-m3/mole (6.061E+002 Pa-m3/mole)
VP: 0.0407 mm Hg (source: MPBPVP)
WS: 1.88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.05 (KowWin est)
Log Kaw used: -1.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.075
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8216
Biowin2 (Non-Linear Model) : 0.9837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8746 (weeks )
Biowin4 (Primary Survey Model) : 3.7733 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6032
Biowin6 (MITI Non-Linear Model): 0.6661
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4132
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): 5.23 Pa (0.0392 mm Hg)
Log Koa (Koawin est ): 6.075
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.74E-007
Octanol/air (Koa) model: 2.92E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.07E-005
Mackay model : 4.59E-005
Octanol/air (Koa) model: 2.33E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.8638 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.158 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
3.33E-005 (Junge-Pankow, Mackay avg)
2.33E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 862 L/kg (MCI method)
Log Koc: 2.935 (MCI method)
Koc : 4496 L/kg (Kow method)
Log Koc: 3.653 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.560E-002 L/mol-sec
Kb Half-Life at pH 8: 144.272 days
Kb Half-Life at pH 7: 3.950 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.999 (BCF = 998 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2486 days (HL = 0.5642 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.362 (BCF = 230.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.363 (BAF = 230.6)
log Kow used: 5.05 (estimated)
Volatilization from Water:
Henry LC: 0.00231 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.847 hours
Half-Life from Model Lake : 141.8 hours (5.907 days)
Removal In Wastewater Treatment:
Total removal: 83.73 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 72.04 percent
Total to Air: 11.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.523 1.93 1000
Water 21.5 360 1000
Soil 77.3 720 1000
Sediment 0.664 3.24e+003 0
Persistence Time: 302 hr