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CAS Number: 3008-50-2
SMILES : O=C(OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC
CHEM : Octanoic acid, 2,2-bis (1-oxooctyl)oxy methyl -1,3-propanediyl ester
MOL FOR: C37 H68 O8
MOL WT : 640.95
------------------------------ 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) = 12.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 608.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 248.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.72E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.29E-011 (Modified Grain method)
Subcooled liquid VP: 4.55E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.07E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.402e-009
log Kow used: 12.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4095e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.60E-009 atm-m3/mole (6.69E-004 Pa-m3/mole)
Group Method: 1.09E-010 atm-m3/mole (1.11E-005 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: 1.035E-004 atm-m3/mole (1.048E+001 Pa-m3/mole)
VP: 1.72E-013 mm Hg (source: MPBPVP)
WS: 1.4E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.63 (KowWin est)
Log Kaw used: -6.569 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.199
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3889
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3248 (days-weeks )
Biowin4 (Primary Survey Model) : 4.7617 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.6332
Biowin6 (MITI Non-Linear Model): 0.9982
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3278
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): 6.07E-009 Pa (4.55E-011 mm Hg)
Log Koa (Koawin est ): 19.199
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 495
Octanol/air (Koa) model: 3.88E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.6502 E-12 cm3/molecule-sec
Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.502 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.397E+009 L/kg (MCI method)
Log Koc: 9.380 (MCI method)
Koc : 6.025E+007 L/kg (Kow method)
Log Koc: 7.780 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.290E-002 L/mol-sec
Kb Half-Life at pH 8: 96.766 days
Kb Half-Life at pH 7: 2.649 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.363 (BCF = 23.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8439 days (HL = 0.1432 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: 12.63 (estimated)
Volatilization from Water:
Henry LC: 1.09E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.36E+007 hours (5.666E+005 days)
Half-Life from Model Lake : 1.484E+008 hours (6.181E+006 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 0.712 7 1000
Water 23.1 208 1000
Soil 71.6 416 1000
Sediment 4.66 1.87e+003 0
Persistence Time: 335 hr