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CAS Number: 193087-34-2
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)OCCOCCOCC
CHEM :
MOL FOR: C28 H56 O4
MOL WT : 456.76
------------------------------ 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) = 10.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.27E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.02E-007 (Modified Grain method)
Subcooled liquid VP: 1.01E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.35E-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): 2.973e-006
log Kow used: 10.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.2432e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-005 atm-m3/mole (1.65E+000 Pa-m3/mole)
Group Method: 7.22E-007 atm-m3/mole (7.31E-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: 4.589E-004 atm-m3/mole (4.650E+001 Pa-m3/mole)
VP: 2.27E-009 mm Hg (source: MPBPVP)
WS: 2.97E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.14 (KowWin est)
Log Kaw used: -3.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.319
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1180
Biowin2 (Non-Linear Model) : 0.0120
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6110 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6673 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9362
Biowin6 (MITI Non-Linear Model): 0.9128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6663
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): 1.35E-005 Pa (1.01E-007 mm Hg)
Log Koa (Koawin est ): 13.319
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.223
Octanol/air (Koa) model: 5.12
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.889
Mackay model : 0.947
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.1420 E-12 cm3/molecule-sec
Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.286 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.918 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.315E+005 L/kg (MCI method)
Log Koc: 5.800 (MCI method)
Koc : 1.937E+006 L/kg (Kow method)
Log Koc: 6.287 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec
Kb Half-Life at pH 8: 129.295 days
Kb Half-Life at pH 7: 3.540 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.990 (BCF = 97.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7293 days (HL = 5.362 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.220 (BCF = 1.661)
Log BAF Arnot-Gobas method (upper trophic) = 1.617 (BAF = 41.41)
log Kow used: 10.14 (estimated)
Volatilization from Water:
Henry LC: 7.22E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1735 hours (72.3 days)
Half-Life from Model Lake : 1.911E+004 hours (796.2 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 0.149 4.57 1000
Water 16.1 900 1000
Soil 82.9 1.8e+003 1000
Sediment 0.878 8.1e+003 0
Persistence Time: 1.18e+003 hr