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CAS Number: 5980-15-4
SMILES : CCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCC
CHEM :
MOL FOR: C28 H54 O4
MOL WT : 454.74
------------------------------ 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) = 11.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 462.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.56E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.07E-006 (Modified Grain method)
Subcooled liquid VP: 2.36E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.14E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.722e-007
log Kow used: 11.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5474e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.82E-004 atm-m3/mole (2.86E+001 Pa-m3/mole)
Group Method: 1.17E-004 atm-m3/mole (1.19E+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: 7.331E-002 atm-m3/mole (7.428E+003 Pa-m3/mole)
VP: 4.56E-008 mm Hg (source: MPBPVP)
WS: 3.72E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.21 (KowWin est)
Log Kaw used: -1.938 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.148
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0963
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0714 (weeks )
Biowin4 (Primary Survey Model) : 4.1877 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2336
Biowin6 (MITI Non-Linear Model): 0.9904
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0089
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): 3.15E-005 Pa (2.36E-007 mm Hg)
Log Koa (Koawin est ): 13.148
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0953
Octanol/air (Koa) model: 3.45
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.775
Mackay model : 0.884
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.4556 E-12 cm3/molecule-sec
Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.955 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.83 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.553E+006 L/kg (MCI method)
Log Koc: 6.191 (MCI method)
Koc : 9.874E+006 L/kg (Kow method)
Log Koc: 6.994 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.375E-002 L/mol-sec
Kb Half-Life at pH 8: 237.658 days
Kb Half-Life at pH 7: 6.507 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.465 (BCF = 29.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3597 days (HL = 2.289 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.921)
Log BAF Arnot-Gobas method (upper trophic) = 0.086 (BAF = 1.22)
log Kow used: 11.21 (estimated)
Volatilization from Water:
Henry LC: 0.000117 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.85 hours
Half-Life from Model Lake : 319 hours (13.29 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.522 7.91 1000
Water 22.1 360 1000
Soil 77.3 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 527 hr