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CAS Number: 15402-22-9
SMILES : c1cc2c(cc1O)oc3c2C(=O)Oc4cc(c(cc43)O)O
CHEM :
MOL FOR: C15 H8 O6
MOL WT : 284.23
------------------------------ 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) = 1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 524.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.96E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.06E-010 (Modified Grain method)
Subcooled liquid VP: 1.08E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.44E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 522
log Kow used: 1.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 716.21 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.77E-019 atm-m3/mole (3.82E-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: 5.703E-016 atm-m3/mole (5.779E-011 Pa-m3/mole)
VP: 7.96E-013 mm Hg (source: MPBPVP)
WS: 522 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.09 (KowWin est)
Log Kaw used: -16.812 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.902
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1338
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8804 (weeks )
Biowin4 (Primary Survey Model) : 3.7857 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4441
Biowin6 (MITI Non-Linear Model): 0.2373
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7730
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): 1.44E-008 Pa (1.08E-010 mm Hg)
Log Koa (Koawin est ): 17.902
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 208
Octanol/air (Koa) model: 1.96E+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 = 118.0531 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.087 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.769E+004 L/kg (MCI method)
Log Koc: 4.248 (MCI method)
Koc : 91.82 L/kg (Kow method)
Log Koc: 1.963 (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 = 0.388 (BCF = 2.442 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.8027 days (HL = 1.575e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.063 (BCF = 1.155)
Log BAF Arnot-Gobas method (upper trophic) = 0.063 (BAF = 1.155)
log Kow used: 1.09 (estimated)
Volatilization from Water:
Henry LC: 3.77E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.618E+015 hours (1.091E+014 days)
Half-Life from Model Lake : 2.856E+016 hours (1.19E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 7.42e-008 2.17 1000
Water 14.3 360 1000
Soil 78.2 720 1000
Sediment 7.41 3.24e+003 0
Persistence Time: 840 hr