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CAS Number: 158446-38-9
SMILES : CCC(=O)OC1C(Oc2c1c3c(cc2)C=CC(=O)O3)C(C)(C)OC(=O)C
CHEM :
MOL FOR: C19 H20 O7
MOL WT : 360.37
------------------------------ 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) = 2.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 451.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.1E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.8E-006 (Modified Grain method)
Subcooled liquid VP: 4.51E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.02E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.1
log Kow used: 2.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1753 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.52E-012 atm-m3/mole (3.57E-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: 4.719E-010 atm-m3/mole (4.782E-005 Pa-m3/mole)
VP: 2.1E-008 mm Hg (source: MPBPVP)
WS: 21.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.82 (KowWin est)
Log Kaw used: -9.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.662
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0465
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5532 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9384 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0167
Biowin6 (MITI Non-Linear Model): 0.8928
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6378
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): 6.01E-005 Pa (4.51E-007 mm Hg)
Log Koa (Koawin est ): 12.662
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0499
Octanol/air (Koa) model: 1.13
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.643
Mackay model : 0.8
Octanol/air (Koa) model: 0.989
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.1065 E-12 cm3/molecule-sec
Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.511 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.721 (Junge-Pankow, Mackay avg)
0.989 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5005 L/kg (MCI method)
Log Koc: 3.699 (MCI method)
Koc : 256.8 L/kg (Kow method)
Log Koc: 2.410 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.812E-002 L/mol-sec
Kb Half-Life at pH 8: 81.754 days
Kb Half-Life at pH 7: 2.238 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.525 (BCF = 33.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8905 days (HL = 0.001287 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.619 (BCF = 4.164)
Log BAF Arnot-Gobas method (upper trophic) = 0.619 (BAF = 4.164)
log Kow used: 2.82 (estimated)
Volatilization from Water:
Henry LC: 3.52E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.158E+008 hours (1.316E+007 days)
Half-Life from Model Lake : 3.445E+009 hours (1.435E+008 days)
Removal In Wastewater Treatment:
Total removal: 4.42 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.31 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 8.08e-005 3.63 1000
Water 10.8 900 1000
Soil 86.1 1.8e+003 1000
Sediment 3.13 8.1e+003 0
Persistence Time: 1.9e+003 hr