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CAS Number: 102787-19-9
SMILES : CC(C)C(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C(C)C)OC(=O)C(C)C)OC(=O)
C(C)C)COC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
CHEM :
MOL FOR: C44 H70 O19
MOL WT : 903.04
------------------------------ 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) = 6.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 770.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 339.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.55E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 7.4E-017 (Modified Grain method)
Subcooled liquid VP: 2.06E-015 mm Hg (25 deg C, Mod-Grain method)
: 2.75E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.138e-006
log Kow used: 6.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00076591 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-026 atm-m3/mole (1.36E-021 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: 3.084E-013 atm-m3/mole (3.125E-008 Pa-m3/mole)
VP: 5.55E-019 mm Hg (source: MPBPVP)
WS: 2.14E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.85 (KowWin est)
Log Kaw used: -24.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.111
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4851
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0871 (months )
Biowin4 (Primary Survey Model) : 4.1939 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6965
Biowin6 (MITI Non-Linear Model): 0.0158
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1015
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.75E-013 Pa (2.06E-015 mm Hg)
Log Koa (Koawin est ): 31.111
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09E+007
Octanol/air (Koa) model: 3.17E+018
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 = 80.1356 E-12 cm3/molecule-sec
Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.602 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 : 1E+010 L/kg (MCI method)
Log Koc: 10.576 (MCI method)
Koc : 2.047E+004 L/kg (Kow method)
Log Koc: 4.311 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.373E-001 L/mol-sec
Kb Half-Life at pH 8: 23.782 days
Kb Half-Life at pH 7: 237.816 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.185 (BCF = 1.53e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.6122 days (HL = 2.442e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.749 (BCF = 5.615)
Log BAF Arnot-Gobas method (upper trophic) = 0.749 (BAF = 5.616)
log Kow used: 6.85 (estimated)
Volatilization from Water:
Henry LC: 1.34E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.313E+023 hours (5.471E+021 days)
Half-Life from Model Lake : 1.432E+024 hours (5.968E+022 days)
Removal In Wastewater Treatment:
Total removal: 93.77 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.99 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 3.67e-011 3.2 1000
Water 1.07 1.44e+003 1000
Soil 41.6 2.88e+003 1000
Sediment 57.3 1.3e+004 0
Persistence Time: 6.33e+003 hr