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CAS Number: 35796-71-5
SMILES : CC12CC(C3C4(C=CC(=O)OC(C4CC(=O)C3(C15C(O5)C(=O)OC2c6cocc6)C)(C)C)C)O
CHEM :
MOL FOR: C26 H30 O8
MOL WT : 470.52
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 615.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 266.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.37E-014 (Modified Grain method)
Subcooled liquid VP: 4.62E-014 mm Hg (25 deg C, Mod-Grain method)
: 6.16E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1611
log Kow used: 0.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1765.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.95E-018 atm-m3/mole (9.06E-013 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: 3.958E-020 atm-m3/mole (4.011E-015 Pa-m3/mole)
VP: 1.03E-016 mm Hg (source: MPBPVP)
WS: 1.61E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.41 (KowWin est)
Log Kaw used: -15.437 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.847
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2295
Biowin2 (Non-Linear Model) : 0.0010
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5080 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9571 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7368
Biowin6 (MITI Non-Linear Model): 0.1534
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8881
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): 6.16E-012 Pa (4.62E-014 mm Hg)
Log Koa (Koawin est ): 15.847
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.87E+005
Octanol/air (Koa) model: 1.73E+003
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 = 145.4707 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.882 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
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 : 866.7 L/kg (MCI method)
Log Koc: 2.938 (MCI method)
Koc : 5.179 L/kg (Kow method)
Log Koc: 0.714 (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) = -2.7415 days (HL = 0.001814 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.9414)
Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9414)
log Kow used: 0.41 (estimated)
Volatilization from Water:
Henry LC: 8.95E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.419E+014 hours (5.912E+012 days)
Half-Life from Model Lake : 1.548E+015 hours (6.45E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 0.000577 1.75 1000
Water 5.38 4.32e+003 1000
Soil 94.3 8.64e+003 1000
Sediment 0.36 3.89e+004 0
Persistence Time: 7.12e+003 hr