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CAS Number: 98891-96-4
SMILES : CC(CC(=O)OCC1C(C(C(C(O1)Oc2c(cc(cc2)C3=CC(=O)c4c(O3)c(c(c(c4O)OC)O)OC
)OC)O)O)O)(COC(=O))O
CHEM :
MOL FOR: C30 H34 O17
MOL WT : 666.59
------------------------------ 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) = -0.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 836.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.88E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18E-024 (Modified Grain method)
Subcooled liquid VP: 4.55E-023 mm Hg (25 deg C, Mod-Grain method)
: 6.06E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 99.5
log Kow used: -0.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4322e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.95E-034 atm-m3/mole (4.00E-029 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: 7.828E-029 atm-m3/mole (7.931E-024 Pa-m3/mole)
VP: 8.88E-027 mm Hg (source: MPBPVP)
WS: 99.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.27 (KowWin est)
Log Kaw used: -31.792 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.522
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6215
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0653 (months )
Biowin4 (Primary Survey Model) : 4.0119 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4343
Biowin6 (MITI Non-Linear Model): 0.7330
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2434
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): 6.07E-021 Pa (4.55E-023 mm Hg)
Log Koa (Koawin est ): 31.522
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.95E+014
Octanol/air (Koa) model: 8.17E+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 = 300.3326 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.642 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Reaction With Nitrate Radicals May Be Important!
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 : 2640 L/kg (MCI method)
Log Koc: 3.422 (MCI method)
Koc : 2.356 L/kg (Kow method)
Log Koc: 0.372 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.912E+000 L/mol-sec
Kb Half-Life at pH 8: 1.633 days
Kb Half-Life at pH 7: 16.332 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) = -5.1733 days (HL = 6.71e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9034)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9034)
log Kow used: -0.27 (estimated)
Volatilization from Water:
Henry LC: 3.95E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.827E+030 hours (1.595E+029 days)
Half-Life from Model Lake : 4.175E+031 hours (1.739E+030 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.16e-010 0.644 1000
Water 8.73 1.44e+003 1000
Soil 89.6 2.88e+003 1000
Sediment 1.63 1.3e+004 0
Persistence Time: 2.89e+003 hr