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CAS Number: 80596-51-6
SMILES : CC1=C(C(=O)c2c(C1(=O))cccc2O)C
CHEM :
MOL FOR: C12 H10 O3
MOL WT : 202.21
------------------------------ 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) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 362.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.32E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000177 (Modified Grain method)
Subcooled liquid VP: 1.69E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00225 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 401
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2548.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.33E-010 atm-m3/mole (6.42E-005 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: 8.758E-010 atm-m3/mole (8.874E-005 Pa-m3/mole)
VP: 1.32E-006 mm Hg (source: MPBPVP)
WS: 401 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -7.587 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.637
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7807
Biowin2 (Non-Linear Model) : 0.5349
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7637 (weeks )
Biowin4 (Primary Survey Model) : 3.5512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4357
Biowin6 (MITI Non-Linear Model): 0.3192
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3124
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): 0.00225 Pa (1.69E-005 mm Hg)
Log Koa (Koawin est ): 10.637
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00133
Octanol/air (Koa) model: 0.0106
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0459
Mackay model : 0.0963
Octanol/air (Koa) model: 0.46
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.6926 E-12 cm3/molecule-sec
Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.809 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0711 (Junge-Pankow, Mackay avg)
0.46 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1629 L/kg (MCI method)
Log Koc: 3.212 (MCI method)
Koc : 4773 L/kg (Kow method)
Log Koc: 3.679 (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 = 1.096 (BCF = 12.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5912 days (HL = 0.2563 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.746 (BCF = 55.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.746 (BAF = 55.69)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 6.33E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.315E+006 hours (5.48E+004 days)
Half-Life from Model Lake : 1.435E+007 hours (5.979E+005 days)
Removal In Wastewater Treatment:
Total removal: 6.14 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.01 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 0.0111 2.68 1000
Water 16.4 360 1000
Soil 82.7 720 1000
Sediment 0.892 3.24e+003 0
Persistence Time: 765 hr