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CAS Number: 3934-81-4
SMILES : OC(=O)c1c(O)c(O)c(OC)cc1
CHEM :
MOL FOR: C8 H8 O5
MOL WT : 184.15
------------------------------ 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) = 0.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 362.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.79E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.72E-005 (Modified Grain method)
Subcooled liquid VP: 4.99E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000665 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7659
log Kow used: 0.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1338.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.74E-014 atm-m3/mole (8.86E-009 Pa-m3/mole)
Group Method: 5.60E-016 atm-m3/mole (5.68E-011 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.827E-012 atm-m3/mole (8.943E-007 Pa-m3/mole)
VP: 2.79E-007 mm Hg (source: MPBPVP)
WS: 7.66E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.98 (KowWin est)
Log Kaw used: -11.447 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.427
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2003
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9347 (weeks )
Biowin4 (Primary Survey Model) : 3.7463 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8818
Biowin6 (MITI Non-Linear Model): 0.9015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1707
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): 0.000665 Pa (4.99E-006 mm Hg)
Log Koa (Koawin est ): 12.427
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00451
Octanol/air (Koa) model: 0.656
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.14
Mackay model : 0.265
Octanol/air (Koa) model: 0.981
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.3211 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.347 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.203 (Junge-Pankow, Mackay avg)
0.981 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.59 L/kg (MCI method)
Log Koc: 1.269 (MCI method)
Koc : 12.23 L/kg (Kow method)
Log Koc: 1.087 (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) = -2.3730 days (HL = 0.004236 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.027 (BCF = 1.065)
Log BAF Arnot-Gobas method (upper trophic) = 0.027 (BAF = 1.065)
log Kow used: 0.98 (estimated)
Volatilization from Water:
Henry LC: 8.74E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.091E+009 hours (3.788E+008 days)
Half-Life from Model Lake : 9.917E+010 hours (4.132E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 2.13e-006 2.69 1000
Water 27.1 360 1000
Soil 72.9 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 670 hr