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CAS Number: 35930-20-2
SMILES : CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)c5co
cc5)C)C
CHEM :
MOL FOR: C28 H36 O10
MOL WT : 532.59
------------------------------ 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) = 2.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 647.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 281.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.92E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 9.23E-016 (Modified Grain method)
Subcooled liquid VP: 4.72E-015 mm Hg (25 deg C, Mod-Grain method)
: 6.3E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 46.94
log Kow used: 2.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 284.74 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Epoxides, mono acid subst-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.27E-022 atm-m3/mole (4.33E-017 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: 1.033E-019 atm-m3/mole (1.047E-014 Pa-m3/mole)
VP: 6.92E-018 mm Hg (source: MPBPVP)
WS: 46.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.20 (KowWin est)
Log Kaw used: -19.758 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.958
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3451
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5755 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1237 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5662
Biowin6 (MITI Non-Linear Model): 0.0623
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0659
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): 6.29E-013 Pa (4.72E-015 mm Hg)
Log Koa (Koawin est ): 21.958
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.77E+006
Octanol/air (Koa) model: 2.23E+009
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 = 158.8158 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.808 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 : 161.9 L/kg (MCI method)
Log Koc: 2.209 (MCI method)
Koc : 8.609 L/kg (Kow method)
Log Koc: 0.935 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5909 days (HL = 0.002565 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.479 (BCF = 3.014)
Log BAF Arnot-Gobas method (upper trophic) = 0.479 (BAF = 3.014)
log Kow used: 2.20 (estimated)
Volatilization from Water:
Henry LC: 4.27E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.164E+018 hours (1.318E+017 days)
Half-Life from Model Lake : 3.452E+019 hours (1.438E+018 days)
Removal In Wastewater Treatment:
Total removal: 2.48 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.38 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 4.36e-007 1.62 1000
Water 10.8 4.32e+003 1000
Soil 89.1 8.64e+003 1000
Sediment 0.119 3.89e+004 0
Persistence Time: 5.08e+003 hr