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CAS Number: 10485-70-8
SMILES : CC(=CCCC(=CCCC(=CC(=O)OC)C)C)C
CHEM :
MOL FOR: C16 H26 O2
MOL WT : 250.38
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000998 (Modified Grain method)
VP (Pa, 25 deg C) : 0.133 (Modified Grain method)
Subcooled liquid VP: 0.00101 mm Hg (25 deg C, Mod-Grain method)
: 0.134 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1018
log Kow used: 6.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9122 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.16E-003 atm-m3/mole (4.22E+002 Pa-m3/mole)
Group Method: 1.62E-004 atm-m3/mole (1.64E+001 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: 3.230E-003 atm-m3/mole (3.273E+002 Pa-m3/mole)
VP: 0.000998 mm Hg (source: MPBPVP)
WS: 0.102 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.28 (KowWin est)
Log Kaw used: -0.769 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.049
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8025
Biowin2 (Non-Linear Model) : 0.9716
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7861 (weeks )
Biowin4 (Primary Survey Model) : 3.7155 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5293
Biowin6 (MITI Non-Linear Model): 0.4120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4935
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): 0.135 Pa (0.00101 mm Hg)
Log Koa (Koawin est ): 7.049
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-005
Octanol/air (Koa) model: 2.75E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000804
Mackay model : 0.00178
Octanol/air (Koa) model: 0.00022
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 209.5719 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.612 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 93.393753 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.670 Min
Fraction sorbed to airborne particulates (phi):
0.00129 (Junge-Pankow, Mackay avg)
0.00022 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5113 L/kg (MCI method)
Log Koc: 3.709 (MCI method)
Koc : 2.154E+004 L/kg (Kow method)
Log Koc: 4.333 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec
Kb Half-Life at pH 8: 3.326 years
Kb Half-Life at pH 7: 33.258 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.811 (BCF = 6474 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6096 days (HL = 4.07 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.067 (BCF = 1166)
Log BAF Arnot-Gobas method (upper trophic) = 3.452 (BAF = 2834)
log Kow used: 6.28 (estimated)
Volatilization from Water:
Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.333 hours
Half-Life from Model Lake : 212.7 hours (8.862 days)
Removal In Wastewater Treatment:
Total removal: 93.05 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.20 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0319 0.237 1000
Water 19.5 360 1000
Soil 77.6 720 1000
Sediment 2.8 3.24e+003 0
Persistence Time: 443 hr