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CAS Number: 99026-99-0
SMILES : CC12CCC3C(C14C(O4)C(=O)OC2C5=CC(=O)OC5O)(C(=O)CC6C37COC(=O)CC7OC6(C)C
)C
CHEM :
MOL FOR: C26 H30 O10
MOL WT : 502.52
------------------------------ 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) = -1.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 689.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 301.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.72E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 2.29E-017 (Modified Grain method)
Subcooled liquid VP: 2.08E-016 mm Hg (25 deg C, Mod-Grain method)
: 2.77E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.313e+004
log Kow used: -1.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53139 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-022 atm-m3/mole (1.20E-017 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: 2.637E-024 atm-m3/mole (2.672E-019 Pa-m3/mole)
VP: 1.72E-019 mm Hg (source: MPBPVP)
WS: 4.31E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.51 (KowWin est)
Log Kaw used: -20.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.803
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4180
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5688 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1301 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0494
Biowin6 (MITI Non-Linear Model): 0.3746
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8483
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): 2.77E-014 Pa (2.08E-016 mm Hg)
Log Koa (Koawin est ): 18.803
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E+008
Octanol/air (Koa) model: 1.56E+006
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 = 90.1162 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.424 Hrs
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 : 386.4 L/kg (MCI method)
Log Koc: 2.587 (MCI method)
Koc : 0.3645 L/kg (Kow method)
Log Koc: -0.438 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.843E-006 L/mol-sec
Ka Half-Life at pH 7: 1.191E+005 years
(Total Ka applies to epoxide(s) only)
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) = -3.5561 days (HL = 0.0002779 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8936)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8936)
log Kow used: -1.51 (estimated)
Volatilization from Water:
Henry LC: 1.19E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.103E+019 hours (4.595E+017 days)
Half-Life from Model Lake : 1.203E+020 hours (5.013E+018 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 2.47e-006 1.61 1000
Water 7.02 4.32e+003 1000
Soil 92.8 8.64e+003 1000
Sediment 0.185 3.89e+004 0
Persistence Time: 6.41e+003 hr