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CAS Number: 10386-19-3
SMILES : CC(=O)Oc1c2c(cc3c1occ3)C=CC(=O)O2
CHEM :
MOL FOR: C13 H8 O5
MOL WT : 244.21
------------------------------ 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) = 2.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 398.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 139.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.46E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.61E-005 (Modified Grain method)
Subcooled liquid VP: 9.16E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00122 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 258
log Kow used: 2.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 249.69 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.14E-009 atm-m3/mole (8.25E-004 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: 8.046E-010 atm-m3/mole (8.152E-005 Pa-m3/mole)
VP: 6.46E-007 mm Hg (source: MPBPVP)
WS: 258 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.34 (KowWin est)
Log Kaw used: -6.478 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.818
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9796
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9399 (weeks )
Biowin4 (Primary Survey Model) : 3.9533 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7105
Biowin6 (MITI Non-Linear Model): 0.6910
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6669
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00122 Pa (9.16E-006 mm Hg)
Log Koa (Koawin est ): 8.818
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00246
Octanol/air (Koa) model: 0.000161
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0815
Mackay model : 0.164
Octanol/air (Koa) model: 0.0128
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.8871 E-12 cm3/molecule-sec
Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.388 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):
0.123 (Junge-Pankow, Mackay avg)
0.0128 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 326.6 L/kg (MCI method)
Log Koc: 2.514 (MCI method)
Koc : 122.5 L/kg (Kow method)
Log Koc: 2.088 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec
Kb Half-Life at pH 8: 6.143 days
Kb Half-Life at pH 7: 61.430 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.208 (BCF = 16.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0119 days (HL = 0.009729 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.535 (BCF = 3.429)
Log BAF Arnot-Gobas method (upper trophic) = 0.535 (BAF = 3.429)
log Kow used: 2.34 (estimated)
Volatilization from Water:
Henry LC: 8.14E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.124E+005 hours (4683 days)
Half-Life from Model Lake : 1.226E+006 hours (5.11E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.71 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.62 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 0.115 4.47 1000
Water 19.3 360 1000
Soil 80.3 720 1000
Sediment 0.27 3.24e+003 0
Persistence Time: 654 hr