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CAS Number: 56973-41-2
SMILES : CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)C
CHEM :
MOL FOR: C28 H38 O5
MOL WT : 454.61
------------------------------ 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) = 3.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 558.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 239.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-012 (Modified Grain method)
Subcooled liquid VP: 2.96E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.94E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.749
log Kow used: 3.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0613 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Methacrylates
Vinyl/Allyl Ketones
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-015 atm-m3/mole (2.34E-010 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: 4.822E-015 atm-m3/mole (4.886E-010 Pa-m3/mole)
VP: 1.41E-014 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: 3.99 (KowWin est)
Log Kaw used: -13.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.015
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1870
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6672 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9285 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1947
Biowin6 (MITI Non-Linear Model): 0.0035
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7986
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): 3.95E-010 Pa (2.96E-012 mm Hg)
Log Koa (Koawin est ): 17.015
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.6E+003
Octanol/air (Koa) model: 2.54E+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 = 117.8019 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.090 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 49.196873 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 33.544 Min
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 : 1.212E+004 L/kg (MCI method)
Log Koc: 4.083 (MCI method)
Koc : 575.5 L/kg (Kow method)
Log Koc: 2.760 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 6.541E-004 L/mol-sec
Ka Half-Life at pH 7: 335.770 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.303 (BCF = 200.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0739 days (HL = 1.185 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.528 (BCF = 337.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.528 (BAF = 337.3)
log Kow used: 3.99 (estimated)
Volatilization from Water:
Henry LC: 2.31E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.404E+011 hours (2.252E+010 days)
Half-Life from Model Lake : 5.895E+012 hours (2.456E+011 days)
Removal In Wastewater Treatment:
Total removal: 29.61 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 29.29 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 0.00125 0.445 1000
Water 4.23 4.32e+003 1000
Soil 89.8 8.64e+003 1000
Sediment 6 3.89e+004 0
Persistence Time: 7e+003 hr