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CAS Number:
SMILES : CC(C)CC(=O)OCC(CC=C(C)C)C(=C)C
CHEM : (5-methyl-2-prop-1-en-2-ylhex-4-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) = 5.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 272.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0079 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.05 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2607
log Kow used: 5.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2651 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.80E-003 atm-m3/mole (4.86E+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: 9.504E-003 atm-m3/mole (9.630E+002 Pa-m3/mole)
VP: 0.0079 mm Hg (source: MPBPVP)
WS: 0.261 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.88 (KowWin est)
Log Kaw used: -0.707 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.587
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) : 0.4142
Biowin6 (MITI Non-Linear Model): 0.3457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1358
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): 1.09 Pa (0.00815 mm Hg)
Log Koa (Koawin est ): 6.587
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.76E-006
Octanol/air (Koa) model: 9.48E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.97E-005
Mackay model : 0.000221
Octanol/air (Koa) model: 7.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.7068 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.869 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00016 (Junge-Pankow, Mackay avg)
7.59E-005 (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 : 1.294E+004 L/kg (Kow method)
Log Koc: 4.112 (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 = 3.547 (BCF = 3522 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1106 days (HL = 1.29 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.667 (BCF = 464.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.695 (BAF = 495)
log Kow used: 5.88 (estimated)
Volatilization from Water:
Henry LC: 0.0048 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.764 hours
Half-Life from Model Lake : 148.7 hours (6.196 days)
Removal In Wastewater Treatment:
Total removal: 92.42 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 87.45 percent
Total to Air: 4.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.114 0.458 1000
Water 19.7 360 1000
Soil 78.7 720 1000
Sediment 1.47 3.24e+003 0
Persistence Time: 325 hr