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CAS Number: 39012-86-7
SMILES : Cc1c(c(c2c(c1O)C3(C(=CC(=C(C3(=O))C(=O)C)O([Na]))O2)C)C(=O)C)O
CHEM :
MOL FOR: C18 H15 O7 Na1
MOL WT : 366.31
------------------------------ 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) = -2.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 743.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 326.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.09E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.21E-018 (Modified Grain method)
Subcooled liquid VP: 2.3E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.07E-015 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: -2.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37140 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.70E-022 atm-m3/mole (9.82E-017 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: 4.381E-027 atm-m3/mole (4.439E-022 Pa-m3/mole)
VP: 9.09E-021 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: -2.09 (KowWin est)
Log Kaw used: -19.402 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.312
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9971
Biowin2 (Non-Linear Model) : 0.6894
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2985 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3483 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6423
Biowin6 (MITI Non-Linear Model): 0.3063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8856
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.07E-015 Pa (2.3E-017 mm Hg)
Log Koa (Koawin est ): 17.312
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E+008
Octanol/air (Koa) model: 5.04E+004
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 = 432.0004 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.827 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.935000 E-17 cm3/molecule-sec
Half-Life = 0.105 Days (at 7E11 mol/cm3)
Half-Life = 2.515 Hrs
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 : 145 L/kg (MCI method)
Log Koc: 2.161 (MCI method)
Koc : 1.375 L/kg (Kow method)
Log Koc: 0.138 (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) = -3.0322 days (HL = 0.0009286 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.028 (BCF = 1.067)
Log BAF Arnot-Gobas method (upper trophic) = 0.028 (BAF = 1.067)
log Kow used: 0.99 (estimated)
Volatilization from Water:
Henry LC: 9.7E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.155E+018 hours (4.813E+016 days)
Half-Life from Model Lake : 1.26E+019 hours (5.251E+017 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 0.000798 0.481 1000
Water 15.8 900 1000
Soil 84 1.8e+003 1000
Sediment 0.142 8.1e+003 0
Persistence Time: 1.63e+003 hr