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CAS Number: 289649-65-6
SMILES : CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(CO6)O
)OC7C(C(C(C(O7)CO)O)O)O)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
CHEM :
MOL FOR: C47 H76 O19
MOL WT : 945.12
------------------------------ 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) = -1.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1169.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.82E-039 (Modified Grain method)
VP (Pa, 25 deg C) : 6.43E-037 (Modified Grain method)
Subcooled liquid VP: 2.47E-035 mm Hg (25 deg C, Mod-Grain method)
: 3.29E-033 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 35.29
log Kow used: -1.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-032 atm-m3/mole (1.31E-027 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: 3.524E-032 atm-m3/mole (3.571E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 35.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.94 (KowWin est)
Log Kaw used: -30.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4638
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8544 (months )
Biowin4 (Primary Survey Model) : 3.2972 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1815
Biowin6 (MITI Non-Linear Model): 0.0009
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6141
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): 3.29E-033 Pa (2.47E-035 mm Hg)
Log Koa (Koawin est ): 28.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11E+026
Octanol/air (Koa) model: 5.31E+015
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 = 333.0934 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.120 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 2.56E+008 L/kg (MCI method)
Log Koc: 8.408 (MCI method)
Koc : 0.0324 L/kg (Kow method)
Log Koc: -1.489 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.657E-004 L/mol-sec
Kb Half-Life at pH 8: 82.659 years
Kb Half-Life at pH 7: 826.593 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) = -3.5386 days (HL = 0.0002893 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: -1.94 (estimated)
Volatilization from Water:
Henry LC: 1.3E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.385E+029 hours (5.769E+027 days)
Half-Life from Model Lake : 1.51E+030 hours (6.293E+028 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 0.00619 0.638 1000
Water 1.29 1.44e+003 1000
Soil 29.6 2.88e+003 1000
Sediment 69.1 1.3e+004 0
Persistence Time: 4.78e+003 hr