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CAS Number: 222973-44-6
SMILES : c1c(oc(c1)C(=O))COC(=O)CC(CC(=O)O)(C(=O)O)O
CHEM :
MOL FOR: C12 H12 O9
MOL WT : 300.22
------------------------------ 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) = -1.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 479.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.42E-009 (Modified Grain method)
Subcooled liquid VP: 8.06E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.08E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.257e+005
log Kow used: -1.14 (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:
Aldehydes (Mono)-acid
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.35E-019 atm-m3/mole (5.42E-014 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: 4.523E-018 atm-m3/mole (4.583E-013 Pa-m3/mole)
VP: 1.06E-011 mm Hg (source: MPBPVP)
WS: 9.26E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.14 (KowWin est)
Log Kaw used: -16.660 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.520
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0249
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2153 (weeks )
Biowin4 (Primary Survey Model) : 4.4579 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0636
Biowin6 (MITI Non-Linear Model): 0.9365
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0236
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): 1.07E-007 Pa (8.06E-010 mm Hg)
Log Koa (Koawin est ): 15.520
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 27.9
Octanol/air (Koa) model: 813
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.4547 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.274 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (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 : 0.06589 L/kg (Kow method)
Log Koc: -1.181 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.228E-002 L/mol-sec
Kb Half-Life at pH 8: 110.990 days
Kb Half-Life at pH 7: 3.039 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) = -2.8217 days (HL = 0.001508 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8944)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8944)
log Kow used: -1.14 (estimated)
Volatilization from Water:
Henry LC: 5.35E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.896E+015 hours (7.901E+013 days)
Half-Life from Model Lake : 2.069E+016 hours (8.619E+014 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 1.69e-008 4.55 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr