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CAS Number: 144470-58-6
SMILES : CCCCCCC(CCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O)O)O
CHEM :
MOL FOR: C42 H82 O9
MOL WT : 731.12
------------------------------ 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) = 11.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 768.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 337.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.52E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 4.69E-022 (Modified Grain method)
Subcooled liquid VP: 1.26E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.68E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.487e-009
log Kow used: 11.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4914e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-013 atm-m3/mole (2.38E-008 Pa-m3/mole)
Group Method: 2.08E-024 atm-m3/mole (2.11E-019 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: 4.523E-016 atm-m3/mole (4.583E-011 Pa-m3/mole)
VP: 3.52E-024 mm Hg (source: MPBPVP)
WS: 7.49E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.08 (KowWin est)
Log Kaw used: -11.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.097
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2523
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0918 (weeks )
Biowin4 (Primary Survey Model) : 4.2970 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3488
Biowin6 (MITI Non-Linear Model): 0.9886
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8792
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): 1.68E-018 Pa (1.26E-020 mm Hg)
Log Koa (Koawin est ): 22.097
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E+012
Octanol/air (Koa) model: 3.07E+009
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 = 99.4259 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.291 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 : 2.599E+007 L/kg (MCI method)
Log Koc: 7.415 (MCI method)
Koc : 1.021E+006 L/kg (Kow method)
Log Koc: 6.009 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.401E-002 L/mol-sec
Kb Half-Life at pH 8: 182.271 days
Kb Half-Life at pH 7: 4.990 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.528 (BCF = 33.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1809 days (HL = 0.06594 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8941)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8941)
log Kow used: 11.08 (estimated)
Volatilization from Water:
Henry LC: 2.35E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.737E+009 hours (2.807E+008 days)
Half-Life from Model Lake : 7.349E+010 hours (3.062E+009 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 0.214 2.58 1000
Water 22.5 360 1000
Soil 74.4 720 1000
Sediment 2.86 3.24e+003 0
Persistence Time: 506 hr