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CAS Number: 24696-05-7
SMILES : c1ccc(c(c1)CCC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
CHEM :
MOL FOR: C15 H20 O8
MOL WT : 328.32
------------------------------ 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) = -0.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 542.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.28E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.7E-013 (Modified Grain method)
Subcooled liquid VP: 7.34E-013 mm Hg (25 deg C, Mod-Grain method)
: 9.79E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.102e+004
log Kow used: -0.20 (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:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-020 atm-m3/mole (1.27E-015 Pa-m3/mole)
Group Method: 3.15E-029 atm-m3/mole (3.19E-024 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.961E-020 atm-m3/mole (6.040E-015 Pa-m3/mole)
VP: 4.28E-015 mm Hg (source: MPBPVP)
WS: 3.1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.20 (KowWin est)
Log Kaw used: -18.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.092
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1381
Biowin2 (Non-Linear Model) : 0.9457
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3365 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2763 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8960
Biowin6 (MITI Non-Linear Model): 0.4955
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2204
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): 9.79E-011 Pa (7.34E-013 mm Hg)
Log Koa (Koawin est ): 18.092
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.07E+004
Octanol/air (Koa) model: 3.03E+005
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 = 90.7650 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.414 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 0.154 L/kg (Kow method)
Log Koc: -0.812 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -1.8096 days (HL = 0.0155 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9185)
Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.9185)
log Kow used: -0.20 (estimated)
Volatilization from Water:
Henry LC: 1.25E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.487E+016 hours (3.536E+015 days)
Half-Life from Model Lake : 9.259E+017 hours (3.858E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 7.66e-007 2.83 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr