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CAS Num: 068310-59-8
SMILES : O=C(OCC=C(CCC=C(C)C)C)CCCCC
CHEM : Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
MOL FOR: C16 H28 O2
MOL WT : 252.40
------------------------------ 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) = 6.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 311.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00103 (Modified Grain method)
VP (Pa, 25 deg C) : 0.138 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.07261
log Kow used: 6.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.53019 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.52E-003 atm-m3/mole (7.62E+002 Pa-m3/mole)
Group Method: 1.44E-003 atm-m3/mole (1.46E+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: 4.711E-003 atm-m3/mole (4.773E+002 Pa-m3/mole)
VP: 0.00103 mm Hg (source: MPBPVP)
WS: 0.0726 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.44 (KowWin est)
Log Kaw used: -0.512 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.952
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9100
Biowin2 (Non-Linear Model) : 0.9953
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0799 (weeks )
Biowin4 (Primary Survey Model) : 3.9816 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6649
Biowin6 (MITI Non-Linear Model): 0.6956
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4068
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): 0.137 Pa (0.00103 mm Hg)
Log Koa (Koawin est ): 6.952
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-005
Octanol/air (Koa) model: 2.2E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000788
Mackay model : 0.00174
Octanol/air (Koa) model: 0.000176
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 182.4984 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.703 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00127 (Junge-Pankow, Mackay avg)
0.000176 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5808 L/kg (MCI method)
Log Koc: 3.764 (MCI method)
Koc : 2.64E+004 L/kg (Kow method)
Log Koc: 4.422 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
Kb Half-Life at pH 8: 44.625 days
Kb Half-Life at pH 7: 1.222 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.916 (BCF = 8241 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4159 days (HL = 2.606 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.831 (BCF = 677)
Log BAF Arnot-Gobas method (upper trophic) = 3.104 (BAF = 1271)
log Kow used: 6.44 (estimated)
Volatilization from Water:
Henry LC: 0.00144 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.267 hours
Half-Life from Model Lake : 157.9 hours (6.581 days)
Removal In Wastewater Treatment:
Total removal: 93.41 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.23 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0434 0.261 1000
Water 16.8 360 1000
Soil 80.5 720 1000
Sediment 2.62 3.24e+003 0
Persistence Time: 411 hr