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CAS Number: 6826-42-2
SMILES : Oc1c(O)c(C(=O)CC=CC)c(O)cc1
CHEM :
MOL FOR: C11 H12 O4
MOL WT : 208.22
------------------------------ 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): 375.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.4E-005 (Modified Grain method)
Subcooled liquid VP: 2.17E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000289 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 378.5
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 59263 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Hydroquinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.60E-011 atm-m3/mole (3.65E-006 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: 7.600E-011 atm-m3/mole (7.701E-006 Pa-m3/mole)
VP: 1.05E-007 mm Hg (source: MPBPVP)
WS: 379 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: -8.832 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.882
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1111
Biowin2 (Non-Linear Model) : 0.9848
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1840 (weeks )
Biowin4 (Primary Survey Model) : 3.9133 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4818
Biowin6 (MITI Non-Linear Model): 0.3917
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0229
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): 0.000289 Pa (2.17E-006 mm Hg)
Log Koa (Koawin est ): 11.882
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0104
Octanol/air (Koa) model: 0.187
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.272
Mackay model : 0.453
Octanol/air (Koa) model: 0.937
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 257.6565 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 265.2565 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 29.889 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 29.033 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.363 (Junge-Pankow, Mackay avg)
0.937 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 739.5 L/kg (MCI method)
Log Koc: 2.869 (MCI method)
Koc : 2034 L/kg (Kow method)
Log Koc: 3.308 (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 = 1.091 (BCF = 12.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1272 days (HL = 0.007461 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.785 (BCF = 6.096)
Log BAF Arnot-Gobas method (upper trophic) = 0.785 (BAF = 6.096)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 3.6E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.347E+007 hours (9.778E+005 days)
Half-Life from Model Lake : 2.56E+008 hours (1.067E+007 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 0.000905 0.677 1000
Water 16.5 360 1000
Soil 83 720 1000
Sediment 0.451 3.24e+003 0
Persistence Time: 773 hr