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CAS Number: 481-40-3
SMILES : c1cc2c(ccc(c2c(c1)O)O)O
CHEM :
MOL FOR: C10 H8 O3
MOL WT : 176.17
------------------------------ 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) = 1.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 361.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.28E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.37E-005 (Modified Grain method)
Subcooled liquid VP: 5.1E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00068 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7300
log Kow used: 1.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5492.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Hydroquinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.93E-016 atm-m3/mole (6.00E-011 Pa-m3/mole)
Group Method: 6.89E-016 atm-m3/mole (6.99E-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: 1.042E-011 atm-m3/mole (1.055E-006 Pa-m3/mole)
VP: 3.28E-007 mm Hg (source: MPBPVP)
WS: 7.3E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.73 (KowWin est)
Log Kaw used: -13.615 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.345
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0111
Biowin2 (Non-Linear Model) : 0.9621
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9790 (weeks )
Biowin4 (Primary Survey Model) : 3.7126 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4218
Biowin6 (MITI Non-Linear Model): 0.3789
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6011
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): 0.00068 Pa (5.1E-006 mm Hg)
Log Koa (Koawin est ): 15.345
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00441
Octanol/air (Koa) model: 543
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.137
Mackay model : 0.261
Octanol/air (Koa) model: 1
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):
0.199 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3477 L/kg (MCI method)
Log Koc: 3.541 (MCI method)
Koc : 241.3 L/kg (Kow method)
Log Koc: 2.383 (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 = 0.807 (BCF = 6.418 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2677 days (HL = 0.005399 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.248 (BCF = 1.769)
Log BAF Arnot-Gobas method (upper trophic) = 0.248 (BAF = 1.769)
log Kow used: 1.73 (estimated)
Volatilization from Water:
Henry LC: 6.89E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.128E+012 hours (4.699E+010 days)
Half-Life from Model Lake : 1.23E+013 hours (5.127E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.06 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 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 1.4e-008 1.28 1000
Water 15.7 360 1000
Soil 82.6 720 1000
Sediment 1.72 3.24e+003 0
Persistence Time: 795 hr