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CAS Number: 7360-38-5
SMILES : CCCCC(CC)C(=O)OCC(OC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC
CHEM : 2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate
MOL FOR: C27 H50 O6
MOL WT : 470.70
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 8.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.38E-005 (Modified Grain method)
Subcooled liquid VP: 5.08E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.78E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.351e-005
log Kow used: 8.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00012281 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.87E-007 atm-m3/mole (2.91E-002 Pa-m3/mole)
Group Method: 9.52E-008 atm-m3/mole (9.64E-003 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: 4.716E-003 atm-m3/mole (4.778E+002 Pa-m3/mole)
VP: 1.79E-007 mm Hg (source: MPBPVP)
WS: 2.35E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.98 (KowWin est)
Log Kaw used: -4.931 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.911
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3713
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4746 (days-weeks )
Biowin4 (Primary Survey Model) : 4.6627 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8346
Biowin6 (MITI Non-Linear Model): 0.8814
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3785
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): 6.77E-005 Pa (5.08E-007 mm Hg)
Log Koa (Koawin est ): 13.911
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0443
Octanol/air (Koa) model: 20
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.615
Mackay model : 0.78
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4767 E-12 cm3/molecule-sec
Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.671 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.698 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.909E+006 L/kg (MCI method)
Log Koc: 6.281 (MCI method)
Koc : 5.768E+005 L/kg (Kow method)
Log Koc: 5.761 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.372E-003 L/mol-sec
Kb Half-Life at pH 8: 2.623 years
Kb Half-Life at pH 7: 26.232 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.556 (BCF = 359.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1183 days (HL = 0.07615 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.021 (BCF = 1.05)
Log BAF Arnot-Gobas method (upper trophic) = 0.022 (BAF = 1.052)
log Kow used: 8.98 (estimated)
Volatilization from Water:
Henry LC: 9.52E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.335E+004 hours (556 days)
Half-Life from Model Lake : 1.458E+005 hours (6074 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.786 9.34 1000
Water 19.9 208 1000
Soil 65.8 416 1000
Sediment 13.5 1.87e+003 0
Persistence Time: 374 hr