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CAS Number: 351870-33-2
SMILES : C1CC2CC1C(C2C(=O)O([Na]))C(=O)O([Na])
CHEM :
MOL FOR: C9 H10 O4 Na2
MOL WT : 228.16
------------------------------ 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) = 1.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 482.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89E-007 (Modified Grain method)
Subcooled liquid VP: 7.65E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.02E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 634.6
log Kow used: 1.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4491.2 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 : 4.37E-012 atm-m3/mole (4.43E-007 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: 6.718E-013 atm-m3/mole (6.807E-008 Pa-m3/mole)
VP: 1.42E-009 mm Hg (source: MPBPVP)
WS: 635 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.98 (KowWin est)
Log Kaw used: -9.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.728
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8052
Biowin2 (Non-Linear Model) : 0.8428
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5213 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3531 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6354
Biowin6 (MITI Non-Linear Model): 0.4180
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0074
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): 1.02E-005 Pa (7.65E-008 mm Hg)
Log Koa (Koawin est ): 11.728
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.294
Octanol/air (Koa) model: 0.131
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.914
Mackay model : 0.959
Octanol/air (Koa) model: 0.913
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.5095 E-12 cm3/molecule-sec
Half-Life = 1.643 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.718 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.937 (Junge-Pankow, Mackay avg)
0.913 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 144.4 L/kg (MCI method)
Log Koc: 2.160 (MCI method)
Koc : 17.82 L/kg (Kow method)
Log Koc: 1.251 (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) = -0.8770 days (HL = 0.1327 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.179 (BCF = 1.509)
Log BAF Arnot-Gobas method (upper trophic) = 0.179 (BAF = 1.509)
log Kow used: 0.84 (estimated)
Volatilization from Water:
Henry LC: 4.37E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.024E+008 hours (8.432E+006 days)
Half-Life from Model Lake : 2.208E+009 hours (9.199E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.23 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.13 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 0.00205 39.4 1000
Water 19.8 208 1000
Soil 80.1 416 1000
Sediment 0.125 1.87e+003 0
Persistence Time: 456 hr