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CAS Number: 6424-12-0
SMILES : CC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)C)OC(=O)C)OC(
=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
CHEM :
MOL FOR: C40 H54 O27
MOL WT : 966.86
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -1.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 877.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.72E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 6.29E-020 (Modified Grain method)
Subcooled liquid VP: 2.42E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.23E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.762
log Kow used: -1.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1257.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.65E-040 atm-m3/mole (3.70E-035 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: 7.736E-023 atm-m3/mole (7.839E-018 Pa-m3/mole)
VP: 4.72E-022 mm Hg (source: MPBPVP)
WS: 7.76 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.34 (KowWin est)
Log Kaw used: -37.826 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 36.486
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2825
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3494 (weeks-months)
Biowin4 (Primary Survey Model) : 4.7692 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 2.0557
Biowin6 (MITI Non-Linear Model): 0.8366
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8475
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): 3.23E-016 Pa (2.42E-018 mm Hg)
Log Koa (Koawin est ): 36.486
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.3E+009
Octanol/air (Koa) model: 7.52E+023
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 = 120.8447 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.062 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 : 8.409E+009 L/kg (MCI method)
Log Koc: 9.925 (MCI method)
Koc : 0.3979 L/kg (Kow method)
Log Koc: -0.400 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.205E+000 L/mol-sec
Kb Half-Life at pH 8: 6.657 days
Kb Half-Life at pH 7: 66.575 days
(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) = -10.1833 days (HL = 6.557e-011 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8939)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8939)
log Kow used: -1.34 (estimated)
Volatilization from Water:
Henry LC: 3.65E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.988E+036 hours (2.078E+035 days)
Half-Life from Model Lake : 5.441E+037 hours (2.267E+036 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 1.4e-021 2.12 1000
Water 1.48 900 1000
Soil 39.6 1.8e+003 1000
Sediment 58.9 8.1e+003 0
Persistence Time: 4.15e+003 hr