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CAS Number: 487-70-7
SMILES : O=Cc1c(O)cc(O)cc1O
CHEM :
MOL FOR: C7 H6 O4
MOL WT : 154.12
------------------------------ 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) = 1.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.73E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.64E-005 (Modified Grain method)
MP (exp database): 195 dec deg C
Subcooled liquid VP: 3.51E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00468 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7665
log Kow used: 1.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 85765 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.40E-011 atm-m3/mole (2.43E-006 Pa-m3/mole)
Group Method: 5.23E-017 atm-m3/mole (5.30E-012 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: 1.516E-011 atm-m3/mole (1.536E-006 Pa-m3/mole)
VP: 5.73E-007 mm Hg (source: MPBPVP)
WS: 7.67E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.82 (KowWin est)
Log Kaw used: -9.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.828
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3062
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0500 (weeks )
Biowin4 (Primary Survey Model) : 3.9411 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8741
Biowin6 (MITI Non-Linear Model): 0.9259
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0100
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): 0.00468 Pa (3.51E-005 mm Hg)
Log Koa (Koawin est ): 10.828
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000641
Octanol/air (Koa) model: 0.0165
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0226
Mackay model : 0.0488
Octanol/air (Koa) model: 0.569
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 217.2980 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.591 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0357 (Junge-Pankow, Mackay avg)
0.569 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.46 L/kg (MCI method)
Log Koc: 1.388 (MCI method)
Koc : 159.6 L/kg (Kow method)
Log Koc: 2.203 (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 = 0.870 (BCF = 7.417 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4385 days (HL = 0.003643 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.281 (BCF = 1.91)
Log BAF Arnot-Gobas method (upper trophic) = 0.281 (BAF = 1.91)
log Kow used: 1.82 (estimated)
Volatilization from Water:
Henry LC: 2.4E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.029E+007 hours (1.262E+006 days)
Half-Life from Model Lake : 3.304E+008 hours (1.377E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 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 0.000556 1.18 1000
Water 25.5 360 1000
Soil 74.4 720 1000
Sediment 0.0729 3.24e+003 0
Persistence Time: 682 hr