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CAS Number: 29063-61-4
SMILES : CCCCCCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC
CCCCC)OC2C(C(C(C(O2)CO)O)O)O
CHEM :
MOL FOR: C54 H100 O14
MOL WT : 973.39
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 15.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1017.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21E-033 (Modified Grain method)
VP (Pa, 25 deg C) : 2.94E-031 (Modified Grain method)
Subcooled liquid VP: 1.13E-029 mm Hg (25 deg C, Mod-Grain method)
: 1.51E-027 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.8e-014
log Kow used: 15.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.7339e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.32E-021 atm-m3/mole (3.36E-016 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: 2.208E-017 atm-m3/mole (2.237E-012 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 5.8E-014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.15 (KowWin est)
Log Kaw used: -18.867 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 34.017
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6996
Biowin2 (Non-Linear Model) : 0.6304
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9255 (weeks )
Biowin4 (Primary Survey Model) : 4.4021 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.7532
Biowin6 (MITI Non-Linear Model): 0.9331
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0468
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): 1.51E-027 Pa (1.13E-029 mm Hg)
Log Koa (Koawin est ): 34.017
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E+021
Octanol/air (Koa) model: 2.55E+021
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 = 141.8512 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.905 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 : 9.812E+009 L/kg (MCI method)
Log Koc: 9.992 (MCI method)
Koc : 1.2E+008 L/kg (Kow method)
Log Koc: 8.079 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.149E-002 L/mol-sec
Kb Half-Life at pH 8: 254.735 days
Kb Half-Life at pH 7: 6.974 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) = -0.4307 days (HL = 0.371 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 15.15 (estimated)
Volatilization from Water:
Henry LC: 3.32E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.502E+017 hours (2.292E+016 days)
Half-Life from Model Lake : 6.002E+018 hours (2.501E+017 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 0.163 1.81 1000
Water 23.7 360 1000
Soil 76.1 720 1000
Sediment 0.0972 3.24e+003 0
Persistence Time: 484 hr