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CAS Number: 68915-66-2
SMILES : CCCCCCC(=O)OCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO
CHEM : Fatty acids, C5-10, esters with polypentaerythritol
MOL FOR: C22 H44 O11
MOL WT : 484.59
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -1.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 677.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 295.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.5E-018 (Modified Grain method)
Subcooled liquid VP: 1.93E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.57E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.495e+004
log Kow used: -1.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.59E-019 atm-m3/mole (2.63E-014 Pa-m3/mole)
Group Method: 4.15E-042 atm-m3/mole (4.21E-037 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: 2.667E-025 atm-m3/mole (2.702E-020 Pa-m3/mole)
VP: 1.88E-020 mm Hg (source: MPBPVP)
WS: 4.5E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.99 (KowWin est)
Log Kaw used: -16.975 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.985
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6641
Biowin2 (Non-Linear Model) : 0.1040
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0329 (weeks )
Biowin4 (Primary Survey Model) : 4.0730 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.7885
Biowin6 (MITI Non-Linear Model): 0.9982
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4646
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): 2.57E-015 Pa (1.93E-017 mm Hg)
Log Koa (Koawin est ): 14.985
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E+009
Octanol/air (Koa) model: 237
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 = 64.9068 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.977 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 : 1435 L/kg (MCI method)
Log Koc: 3.157 (MCI method)
Koc : 0.05685 L/kg (Kow method)
Log Koc: -1.245 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.073E-002 L/mol-sec
Kb Half-Life at pH 8: 1.060 years
Kb Half-Life at pH 7: 10.597 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.8340 days (HL = 1.465e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -1.99 (estimated)
Volatilization from Water:
Henry LC: 2.59E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.976E+015 hours (2.073E+014 days)
Half-Life from Model Lake : 5.429E+016 hours (2.262E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.182 3.96 1000
Water 20.1 360 1000
Soil 78.7 720 1000
Sediment 0.976 3.24e+003 0
Persistence Time: 593 hr