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CAS Number:
SMILES : CC(C)CC(=O)OCC(CCC(=C)C)C(=C)C
CHEM : (5-methyl-2-prop-1-en-2-ylhex-5-enyl) 3-methylbutanoate
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 5.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0112 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.49 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2234
log Kow used: 5.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0594 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-003 atm-m3/mole (4.12E+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: 1.572E-002 atm-m3/mole (1.593E+003 Pa-m3/mole)
VP: 0.0112 mm Hg (source: MPBPVP)
WS: 0.223 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.96 (KowWin est)
Log Kaw used: -0.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.740
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8082
Biowin2 (Non-Linear Model) : 0.9760
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8126 (weeks )
Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4694
Biowin6 (MITI Non-Linear Model): 0.4503
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1678
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.51 Pa (0.0113 mm Hg)
Log Koa (Koawin est ): 6.740
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E-006
Octanol/air (Koa) model: 1.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.19E-005
Mackay model : 0.000159
Octanol/air (Koa) model: 0.000108
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.4839 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.131 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):
0.000116 (Junge-Pankow, Mackay avg)
0.000108 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2408 L/kg (MCI method)
Log Koc: 3.382 (MCI method)
Koc : 1.433E+004 L/kg (Kow method)
Log Koc: 4.156 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.185E-003 L/mol-sec
Kb Half-Life at pH 8: 2.391 years
Kb Half-Life at pH 7: 23.911 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.599 (BCF = 3969 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0127 days (HL = 1.03 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.560 (BCF = 363)
Log BAF Arnot-Gobas method (upper trophic) = 2.581 (BAF = 381.3)
log Kow used: 5.96 (estimated)
Volatilization from Water:
Henry LC: 0.00406 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.798 hours
Half-Life from Model Lake : 149.1 hours (6.211 days)
Removal In Wastewater Treatment:
Total removal: 92.57 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 88.74 percent
Total to Air: 3.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.437 1.89 1000
Water 19.1 360 1000
Soil 79 720 1000
Sediment 1.42 3.24e+003 0
Persistence Time: 337 hr