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CAS Number: 97400-73-2
SMILES : Cc1c(c(ccc1)C)C(=O)OC2C(C(C(C(O2)CO)O)O)O
CHEM :
MOL FOR: C15 H20 O7
MOL WT : 312.32
------------------------------ 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) = -0.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 486.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.05E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 9.4E-011 (Modified Grain method)
Subcooled liquid VP: 5.53E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.37E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.401e+004
log Kow used: -0.15 (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
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-016 atm-m3/mole (1.55E-011 Pa-m3/mole)
Group Method: 9.30E-026 atm-m3/mole (9.42E-021 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: 2.068E-017 atm-m3/mole (2.095E-012 Pa-m3/mole)
VP: 7.05E-013 mm Hg (source: MPBPVP)
WS: 1.4E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.15 (KowWin est)
Log Kaw used: -14.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1699
Biowin2 (Non-Linear Model) : 0.9922
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1307 (weeks )
Biowin4 (Primary Survey Model) : 3.9971 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9920
Biowin6 (MITI Non-Linear Model): 0.6507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4751
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): 7.37E-009 Pa (5.53E-011 mm Hg)
Log Koa (Koawin est ): 14.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 407
Octanol/air (Koa) model: 27.8
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 = 88.9774 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.443 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 : 15.75 L/kg (MCI method)
Log Koc: 1.197 (MCI method)
Koc : 0.7295 L/kg (Kow method)
Log Koc: -0.137 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.766E-004 L/mol-sec
Kb Half-Life at pH 8: 25.055 years
Kb Half-Life at pH 7: 250.549 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) = -2.7742 days (HL = 0.001682 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9066)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9066)
log Kow used: -0.15 (estimated)
Volatilization from Water:
Henry LC: 1.53E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.763E+012 hours (2.818E+011 days)
Half-Life from Model Lake : 7.378E+013 hours (3.074E+012 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 6.82e-005 2.88 1000
Water 28 360 1000
Soil 71.9 720 1000
Sediment 0.0698 3.24e+003 0
Persistence Time: 661 hr