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CAS Number: 620-67-7
SMILES : CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC
CHEM : Heptanoic acid, 1,2,3-propanetriyl ester
MOL FOR: C24 H44 O6
MOL WT : 428.61
------------------------------ 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) = 7.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 435.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.27E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.35E-005 (Modified Grain method)
Subcooled liquid VP: 1.12E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000149 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.000509
log Kow used: 7.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00097022 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-007 atm-m3/mole (1.24E-002 Pa-m3/mole)
Group Method: 9.09E-009 atm-m3/mole (9.21E-004 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: 3.623E-004 atm-m3/mole (3.671E+001 Pa-m3/mole)
VP: 3.27E-007 mm Hg (source: MPBPVP)
WS: 0.000509 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.73 (KowWin est)
Log Kaw used: -5.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.029
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3913
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5676 (days-weeks )
Biowin4 (Primary Survey Model) : 4.7234 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2588
Biowin6 (MITI Non-Linear Model): 0.9914
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4357
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): 0.000149 Pa (1.12E-006 mm Hg)
Log Koa (Koawin est ): 13.029
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0201
Octanol/air (Koa) model: 2.62
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.42
Mackay model : 0.616
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.1064 E-12 cm3/molecule-sec
Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.916 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.518 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.794E+005 L/kg (MCI method)
Log Koc: 5.579 (MCI method)
Koc : 1.174E+005 L/kg (Kow method)
Log Koc: 5.070 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.201E-001 L/mol-sec
Kb Half-Life at pH 8: 25.063 days
Kb Half-Life at pH 7: 250.627 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.170 (BCF = 1479 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4845 days (HL = 0.03277 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.304 (BCF = 2.012)
Log BAF Arnot-Gobas method (upper trophic) = 0.304 (BAF = 2.013)
log Kow used: 7.73 (estimated)
Volatilization from Water:
Henry LC: 9.09E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.333E+005 hours (5556 days)
Half-Life from Model Lake : 1.455E+006 hours (6.062E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 0.263 9.83 1000
Water 14 208 1000
Soil 62.9 416 1000
Sediment 22.9 1.87e+003 0
Persistence Time: 512 hr