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CAS Number: 87-66-1
SMILES : Oc(c(O)ccc1)c1O
CHEM : 1,2,3-Benzenetriol
MOL FOR: C6 H6 O3
MOL WT : 126.11
------------------------------ 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) = 0.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00156 (Modified Grain method)
MP (exp database): 133 deg C
BP (exp database): 309 deg C
VP (exp database): 4.79E-04 mm Hg (6.39E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.0056 mm Hg (25 deg C, exp database VP )
: 0.747 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.331e+004
log Kow used: 0.97 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5.07e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2194e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.07E-015 atm-m3/mole (6.15E-010 Pa-m3/mole)
Group Method: 9.96E-015 atm-m3/mole (1.01E-009 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: 3.642E-011 atm-m3/mole (3.690E-006 Pa-m3/mole)
VP: 1.17E-005 mm Hg (source: MPBPVP)
WS: 5.33E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.97 (KowWin est)
Log Kaw used: -12.605 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.575
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0349
Biowin2 (Non-Linear Model) : 0.9810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0896 (weeks )
Biowin4 (Primary Survey Model) : 3.7849 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5543
Biowin6 (MITI Non-Linear Model): 0.6705
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7920
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): 0.747 Pa (0.0056 mm Hg)
Log Koa (Koawin est ): 13.575
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.02E-006
Octanol/air (Koa) model: 9.23
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000145
Mackay model : 0.000321
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.4200 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000233 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 321.6 L/kg (MCI method)
Log Koc: 2.507 (MCI method)
Koc : 91.66 L/kg (Kow method)
Log Koc: 1.962 (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) = -2.6079 days (HL = 0.002467 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.026 (BCF = 1.063)
Log BAF Arnot-Gobas method (upper trophic) = 0.026 (BAF = 1.063)
log Kow used: 0.97 (estimated)
Volatilization from Water:
Henry LC: 9.96E-015 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.601E+010 hours (2.751E+009 days)
Half-Life from Model Lake : 7.201E+011 hours (3.001E+010 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 1.79e-007 1.28 1000
Water 17.1 360 1000
Soil 82.6 720 1000
Sediment 0.236 3.24e+003 0
Persistence Time: 771 hr