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CAS Num: 007778-96-3
SMILES : O=C(OCCC(CCCC(=C)C)C)CC(C)C
CHEM : Butanoic acid, 3-methyl-, 3,7-dimethyl-7-octenyl ester, (S)-
MOL FOR: C15 H28 O2
MOL WT : 240.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 6.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 272.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00815 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.09 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.186
log Kow used: 6.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.62829 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.62E-003 atm-m3/mole (4.68E+002 Pa-m3/mole)
Group Method: 3.38E-003 atm-m3/mole (3.42E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.386E-002 atm-m3/mole (1.404E+003 Pa-m3/mole)
VP: 0.00815 mm Hg (source: MPBPVP)
WS: 0.186 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.04 (KowWin est)
Log Kaw used: -0.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.764
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8073
Biowin2 (Non-Linear Model) : 0.9753
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8082 (weeks )
Biowin4 (Primary Survey Model) : 3.7299 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5499
Biowin6 (MITI Non-Linear Model): 0.6328
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3668
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): 1.12 Pa (0.0084 mm Hg)
Log Koa (Koawin est ): 6.764
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.68E-006
Octanol/air (Koa) model: 1.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.67E-005
Mackay model : 0.000214
Octanol/air (Koa) model: 0.000114
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.9413 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.976 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000155 (Junge-Pankow, Mackay avg)
0.000114 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2680 L/kg (MCI method)
Log Koc: 3.428 (MCI method)
Koc : 1.586E+004 L/kg (Kow method)
Log Koc: 4.200 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec
Kb Half-Life at pH 8: 1.536 years
Kb Half-Life at pH 7: 15.360 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.652 (BCF = 4483 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1172 days (HL = 0.7635 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.419 (BCF = 262.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.433 (BAF = 270.9)
log Kow used: 6.04 (estimated)
Volatilization from Water:
Henry LC: 0.00338 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.851 hours
Half-Life from Model Lake : 150.2 hours (6.258 days)
Removal In Wastewater Treatment:
Total removal: 92.73 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 89.77 percent
Total to Air: 2.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.701 3.37 1000
Water 18.3 360 1000
Soil 79.5 720 1000
Sediment 1.49 3.24e+003 0
Persistence Time: 355 hr