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CAS Number: 74413-19-7
SMILES : CC1CC(=O)c2c(C1(=O))cccc2O
CHEM :
MOL FOR: C11 H10 O3
MOL WT : 190.20
------------------------------ 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) = 1.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 347.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.78E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000504 (Modified Grain method)
Subcooled liquid VP: 4E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00533 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3981
log Kow used: 1.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3927e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-009 atm-m3/mole (1.39E-004 Pa-m3/mole)
Group Method: 6.89E-013 atm-m3/mole (6.99E-008 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: 2.376E-010 atm-m3/mole (2.408E-005 Pa-m3/mole)
VP: 3.78E-006 mm Hg (source: MPBPVP)
WS: 3.98E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (KowWin est)
Log Kaw used: -7.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.212
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7865
Biowin2 (Non-Linear Model) : 0.5770
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7903 (weeks )
Biowin4 (Primary Survey Model) : 3.5686 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5032
Biowin6 (MITI Non-Linear Model): 0.4200
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3134
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): 0.00533 Pa (4E-005 mm Hg)
Log Koa (Koawin est ): 9.212
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000563
Octanol/air (Koa) model: 0.0004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0199
Mackay model : 0.0431
Octanol/air (Koa) model: 0.031
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.8825 E-12 cm3/molecule-sec
Half-Life = 0.489 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.866 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0315 (Junge-Pankow, Mackay avg)
0.031 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 975 L/kg (MCI method)
Log Koc: 2.989 (MCI method)
Koc : 1191 L/kg (Kow method)
Log Koc: 3.076 (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 = 0.373 (BCF = 2.358 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0335 days (HL = 0.09257 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.862 (BCF = 7.279)
Log BAF Arnot-Gobas method (upper trophic) = 0.862 (BAF = 7.279)
log Kow used: 1.96 (estimated)
Volatilization from Water:
Henry LC: 1.37E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.894E+005 hours (2.456E+004 days)
Half-Life from Model Lake : 6.43E+006 hours (2.679E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.12 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 0.0238 11.7 1000
Water 16.5 360 1000
Soil 82.9 720 1000
Sediment 0.569 3.24e+003 0
Persistence Time: 771 hr