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CAS Number: 53584-43-3
SMILES : C1C(C(C(CC1(C(=O)O)O)OC(=O)c2cc(c(c(c2)O)O)O)O)O
CHEM :
MOL FOR: C14 H16 O10
MOL WT : 344.28
------------------------------ 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) = -1.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 583.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 251.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.08E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.44E-014 (Modified Grain method)
Subcooled liquid VP: 3.16E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.21E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-025 atm-m3/mole (1.12E-020 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: 4.892E-023 atm-m3/mole (4.957E-018 Pa-m3/mole)
VP: 1.08E-016 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.60 (KowWin est)
Log Kaw used: -23.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.747
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3115
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2201 (weeks )
Biowin4 (Primary Survey Model) : 4.1901 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8886
Biowin6 (MITI Non-Linear Model): 0.5903
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0556
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): 4.21E-012 Pa (3.16E-014 mm Hg)
Log Koa (Koawin est ): 21.747
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.12E+005
Octanol/air (Koa) model: 1.37E+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 = 200.6274 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.07634 L/kg (Kow method)
Log Koc: -1.117 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.271E-003 L/mol-sec
Kb Half-Life at pH 8: 4.167 years
Kb Half-Life at pH 7: 41.667 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -4.7968 days (HL = 1.597e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8935)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8935)
log Kow used: -1.60 (estimated)
Volatilization from Water:
Henry LC: 1.1E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.876E+021 hours (4.115E+020 days)
Half-Life from Model Lake : 1.077E+023 hours (4.489E+021 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.12e-010 1.28 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr