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CAS Number: 71801-45-1
SMILES : CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)O
)C
CHEM :
MOL FOR: C28 H40 O8
MOL WT : 504.63
------------------------------ 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) = -0.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 655.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 285.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.47E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.96E-017 (Modified Grain method)
Subcooled liquid VP: 1.12E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.49E-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): 1036
log Kow used: -0.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12672 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.72E-019 atm-m3/mole (1.75E-014 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: 9.421E-023 atm-m3/mole (9.546E-018 Pa-m3/mole)
VP: 1.47E-019 mm Hg (source: MPBPVP)
WS: 1.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.22 (KowWin est)
Log Kaw used: -17.153 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.933
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0814
Biowin2 (Non-Linear Model) : 0.0006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8245 (months )
Biowin4 (Primary Survey Model) : 3.0913 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5948
Biowin6 (MITI Non-Linear Model): 0.0104
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3761
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): 1.49E-014 Pa (1.12E-016 mm Hg)
Log Koa (Koawin est ): 16.933
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E+008
Octanol/air (Koa) model: 2.1E+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 = 139.1116 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.923 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 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 : 2424 L/kg (MCI method)
Log Koc: 3.384 (MCI method)
Koc : 1.047 L/kg (Kow method)
Log Koc: 0.020 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 6.897E-003 L/mol-sec
Ka Half-Life at pH 7: 31.846 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) = -1.9882 days (HL = 0.01028 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9116)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9116)
log Kow used: -0.22 (estimated)
Volatilization from Water:
Henry LC: 1.72E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.647E+015 hours (3.186E+014 days)
Half-Life from Model Lake : 8.342E+016 hours (3.476E+015 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 0.0102 1.71 1000
Water 9.85 1.44e+003 1000
Soil 88.5 2.88e+003 1000
Sediment 1.68 1.3e+004 0
Persistence Time: 2.49e+003 hr