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CAS Number: 71801-44-0
SMILES : CC1C(C2(C(C(C3C(O2)CC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7O)C)O6)C)(C)O)O)OC1
(=O))C
CHEM :
MOL FOR: C28 H38 O8
MOL WT : 502.61
------------------------------ 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) = 3.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 635.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 275.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.4E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.25E-016 (Modified Grain method)
Subcooled liquid VP: 5.47E-016 mm Hg (25 deg C, Mod-Grain method)
: 7.29E-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): 1.745
log Kow used: 3.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1783.8 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 : 1.83E-020 atm-m3/mole (1.86E-015 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: 3.562E-019 atm-m3/mole (3.610E-014 Pa-m3/mole)
VP: 9.4E-019 mm Hg (source: MPBPVP)
WS: 1.75 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (KowWin est)
Log Kaw used: -18.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.166
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6076
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4482 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8016 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5594
Biowin6 (MITI Non-Linear Model): 0.0060
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9345
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): 7.29E-014 Pa (5.47E-016 mm Hg)
Log Koa (Koawin est ): 21.166
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.11E+007
Octanol/air (Koa) model: 3.6E+008
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 = 202.8872 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.633 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 : 342 L/kg (MCI method)
Log Koc: 2.534 (MCI method)
Koc : 54.02 L/kg (Kow method)
Log Koc: 1.733 (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 = 1.673 (BCF = 47.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2462 days (HL = 1.763 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.004 (BCF = 100.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.004 (BAF = 100.9)
log Kow used: 3.04 (estimated)
Volatilization from Water:
Henry LC: 1.83E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.173E+016 hours (2.989E+015 days)
Half-Life from Model Lake : 7.825E+017 hours (3.26E+016 days)
Removal In Wastewater Treatment:
Total removal: 6.04 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.92 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 0.000126 1.2 1000
Water 7.43 4.32e+003 1000
Soil 92.4 8.64e+003 1000
Sediment 0.172 3.89e+004 0
Persistence Time: 6.21e+003 hr