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CAS Number: 1063-77-0
SMILES : CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)c6cocc6)C)
C)(C)C
CHEM :
MOL FOR: C28 H34 O9
MOL WT : 514.58
------------------------------ 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) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 624.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 270.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.45E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 4.6E-012 (Modified Grain method)
Subcooled liquid VP: 1.73E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.31E-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): 23.61
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42.181 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 : 1.24E-015 atm-m3/mole (1.26E-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: 9.894E-016 atm-m3/mole (1.002E-010 Pa-m3/mole)
VP: 3.45E-014 mm Hg (source: MPBPVP)
WS: 23.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -13.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2351
Biowin2 (Non-Linear Model) : 0.0104
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3909 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9930 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8158
Biowin6 (MITI Non-Linear Model): 0.2493
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0215
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): 2.31E-009 Pa (1.73E-011 mm Hg)
Log Koa (Koawin est ): 14.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E+003
Octanol/air (Koa) model: 207
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 = 133.0343 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.965 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 9.719E+004 L/kg (MCI method)
Log Koc: 4.988 (MCI method)
Koc : 63.17 L/kg (Kow method)
Log Koc: 1.801 (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 : 1.843E-006 L/mol-sec
Ka Half-Life at pH 7: 1.191E+005 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.740 (BCF = 5.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9384 days (HL = 0.001152 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.212 (BCF = 1.63)
Log BAF Arnot-Gobas method (upper trophic) = 0.212 (BAF = 1.63)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 1.24E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.071E+012 hours (4.463E+010 days)
Half-Life from Model Lake : 1.168E+013 hours (4.869E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 0.000152 1.93 1000
Water 2.21 4.32e+003 1000
Soil 73.8 8.64e+003 1000
Sediment 24 3.89e+004 0
Persistence Time: 1.06e+004 hr