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CAS Number: 85643-97-6
SMILES : CC(=O)OC5CC6C(CC=CC(=O)OC6(C)C)C2=CCC3(C)C(OC(=O)C4OC34C52C)c1cocc1
CHEM :
MOL FOR: C28 H32 O8
MOL WT : 496.56
------------------------------ 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) = 2.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 603.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 261.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.03E-011 (Modified Grain method)
Subcooled liquid VP: 5.83E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.77E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.666
log Kow used: 2.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1087 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 : 1.58E-012 atm-m3/mole (1.60E-007 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: 2.709E-014 atm-m3/mole (2.745E-009 Pa-m3/mole)
VP: 1.52E-013 mm Hg (source: MPBPVP)
WS: 3.67 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.71 (KowWin est)
Log Kaw used: -10.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.900
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0494
Biowin2 (Non-Linear Model) : 0.1066
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6653 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1947 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6825
Biowin6 (MITI Non-Linear Model): 0.1208
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3164
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): 7.77E-009 Pa (5.83E-011 mm Hg)
Log Koa (Koawin est ): 12.900
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 386
Octanol/air (Koa) model: 1.95
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 214.0027 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.600 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.994 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.384E+005 L/kg (MCI method)
Log Koc: 5.972 (MCI method)
Koc : 159.3 L/kg (Kow method)
Log Koc: 2.202 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 4.907E-005 L/mol-sec
Ka Half-Life at pH 7: 4475.605 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.454 (BCF = 28.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1258 days (HL = 0.007485 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.603 (BCF = 4.012)
Log BAF Arnot-Gobas method (upper trophic) = 0.603 (BAF = 4.012)
log Kow used: 2.71 (estimated)
Volatilization from Water:
Henry LC: 1.58E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.257E+008 hours (3.441E+007 days)
Half-Life from Model Lake : 9.008E+009 hours (3.753E+008 days)
Removal In Wastewater Treatment:
Total removal: 3.86 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.75 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 0.00369 0.874 1000
Water 1.08 4.32e+003 1000
Soil 44.4 8.64e+003 1000
Sediment 54.5 3.89e+004 0
Persistence Time: 1.02e+004 hr