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CAS Number: 24817-92-3
SMILES : O=C(C(CC(=O)OCCCCCC)(CC(=O)OCCCCCC)OC(=O)C)OCCCCCC
CHEM : 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, trihexyl ester
MOL FOR: C26 H46 O8
MOL WT : 486.65
------------------------------ 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) = 7.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 159.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.62E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.83E-007 (Modified Grain method)
Subcooled liquid VP: 8.58E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-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): 0.0005805
log Kow used: 7.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0017688 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.07E-009 atm-m3/mole (2.10E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.993E-006 atm-m3/mole (4.046E-001 Pa-m3/mole)
VP: 3.62E-009 mm Hg (source: MPBPVP)
WS: 0.00058 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.23 (KowWin est)
Log Kaw used: -7.072 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.302
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3539
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3675 (days-weeks )
Biowin4 (Primary Survey Model) : 4.7152 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.5486
Biowin6 (MITI Non-Linear Model): 0.9976
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3596
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): 1.14E-005 Pa (8.58E-008 mm Hg)
Log Koa (Koawin est ): 14.302
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.262
Octanol/air (Koa) model: 49.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.905
Mackay model : 0.955
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.9345 E-12 cm3/molecule-sec
Half-Life = 0.466 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.596 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.93 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.211E+006 L/kg (MCI method)
Log Koc: 6.507 (MCI method)
Koc : 6.209E+004 L/kg (Kow method)
Log Koc: 4.793 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.755E-002 L/mol-sec
Kb Half-Life at pH 8: 139.394 days
Kb Half-Life at pH 7: 3.816 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.414 (BCF = 2592 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4087 days (HL = 0.003902 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.536 (BCF = 3.432)
Log BAF Arnot-Gobas method (upper trophic) = 0.536 (BAF = 3.434)
log Kow used: 7.23 (estimated)
Volatilization from Water:
Henry LC: 2.07E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.24E+005 hours (2.6E+004 days)
Half-Life from Model Lake : 6.807E+006 hours (2.836E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.92 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.14 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 0.227 11.2 1000
Water 5.98 208 1000
Soil 41.1 416 1000
Sediment 52.7 1.87e+003 0
Persistence Time: 762 hr