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CAS Number: 481-73-2
SMILES : c1c(cc(c2c1C(=O)c3c(C2(=O))c(cc(c3)O)O)O)CO
CHEM :
MOL FOR: C15 H10 O6
MOL WT : 286.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 523.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.74E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.65E-011 (Modified Grain method)
Subcooled liquid VP: 3.64E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.86E-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): 95.38
log Kow used: 2.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3322.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.29E-019 atm-m3/mole (2.32E-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: 1.082E-015 atm-m3/mole (1.096E-010 Pa-m3/mole)
VP: 2.74E-013 mm Hg (source: MPBPVP)
WS: 95.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (KowWin est)
Log Kaw used: -17.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.569
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1311
Biowin2 (Non-Linear Model) : 0.8678
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8508 (weeks )
Biowin4 (Primary Survey Model) : 3.6388 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4270
Biowin6 (MITI Non-Linear Model): 0.2235
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0382
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): 4.85E-009 Pa (3.64E-011 mm Hg)
Log Koa (Koawin est ): 19.569
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 618
Octanol/air (Koa) model: 9.1E+006
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 = 203.8290 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.630 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 : 1628 L/kg (MCI method)
Log Koc: 3.212 (MCI method)
Koc : 2084 L/kg (Kow method)
Log Koc: 3.319 (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 = 0.502 (BCF = 3.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.7570 days (HL = 0.000175 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.572 (BCF = 3.729)
Log BAF Arnot-Gobas method (upper trophic) = 0.572 (BAF = 3.729)
log Kow used: 2.54 (estimated)
Volatilization from Water:
Henry LC: 2.29E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.326E+015 hours (1.802E+014 days)
Half-Life from Model Lake : 4.719E+016 hours (1.966E+015 days)
Removal In Wastewater Treatment:
Total removal: 3.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.11 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 1.42e-007 1.26 1000
Water 16 360 1000
Soil 83.1 720 1000
Sediment 0.872 3.24e+003 0
Persistence Time: 787 hr