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CAS Number: 101559-97-1
SMILES : CC1(C2CC(=O)OC2(C3(C4=C5C(CCC6C5(O6)CC3(C1(=O))O)(C(OC4(=O))c7cocc7)C
)O)C)C
CHEM :
MOL FOR: C26 H28 O9
MOL WT : 484.51
------------------------------ 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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 643.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 279.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.08E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 2.77E-016 (Modified Grain method)
Subcooled liquid VP: 1.35E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.8E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.794
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.113 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-016 atm-m3/mole (1.23E-011 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: 1.952E-019 atm-m3/mole (1.978E-014 Pa-m3/mole)
VP: 2.08E-018 mm Hg (source: MPBPVP)
WS: 6.79 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -14.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.786
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5789
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1050 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6540 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6035
Biowin6 (MITI Non-Linear Model): 0.1129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4474
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): 1.8E-013 Pa (1.35E-015 mm Hg)
Log Koa (Koawin est ): 16.786
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E+007
Octanol/air (Koa) model: 1.5E+004
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 = 164.2260 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.782 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 : 71.14 L/kg (MCI method)
Log Koc: 1.852 (MCI method)
Koc : 28.04 L/kg (Kow method)
Log Koc: 1.448 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 3.998E+011 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 9.371E+010 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 0.000 seconds [cis-isomer]
Ka Half-Life at pH 7: 0.000 seconds [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.306 (BCF = 20.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0029 days (HL = 0.009933 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.581 (BCF = 3.809)
Log BAF Arnot-Gobas method (upper trophic) = 0.581 (BAF = 3.809)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 1.21E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.065E+013 hours (4.438E+011 days)
Half-Life from Model Lake : 1.162E+014 hours (4.841E+012 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 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 0.0296 1.55 1000
Water 21.4 4.32e+003 1000
Soil 78.5 8.64e+003 1000
Sediment 0.121 3.89e+004 0
Persistence Time: 2.24e+003 hr