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CAS Number: 195259-91-7
SMILES : Cc1c(cc2C=CC(=O)Oc2c1)C=COC
CHEM :
MOL FOR: C13 H12 O3
MOL WT : 216.24
------------------------------ 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) = 2.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 360.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00167 (Modified Grain method)
Subcooled liquid VP: 7.56E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0101 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 559.7
log Kow used: 2.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 317.69 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.65E-007 atm-m3/mole (3.70E-002 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: 6.354E-009 atm-m3/mole (6.439E-004 Pa-m3/mole)
VP: 1.25E-005 mm Hg (source: MPBPVP)
WS: 560 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.12 (KowWin est)
Log Kaw used: -4.826 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.946
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5261
Biowin2 (Non-Linear Model) : 0.7623
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7780 (weeks )
Biowin4 (Primary Survey Model) : 3.6864 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4971
Biowin6 (MITI Non-Linear Model): 0.3325
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1856
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): 0.0101 Pa (7.56E-005 mm Hg)
Log Koa (Koawin est ): 6.946
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000298
Octanol/air (Koa) model: 2.17E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0106
Mackay model : 0.0233
Octanol/air (Koa) model: 0.000173
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.2058 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 100.0858 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.282 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.350000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.742 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0169 (Junge-Pankow, Mackay avg)
0.000173 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 279.7 L/kg (MCI method)
Log Koc: 2.447 (MCI method)
Koc : 87.41 L/kg (Kow method)
Log Koc: 1.942 (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 = 1.064 (BCF = 11.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8904 days (HL = 0.1287 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.024 (BCF = 10.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.024 (BAF = 10.58)
log Kow used: 2.12 (estimated)
Volatilization from Water:
Henry LC: 3.65E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2360 hours (98.35 days)
Half-Life from Model Lake : 2.587E+004 hours (1078 days)
Removal In Wastewater Treatment:
Total removal: 2.39 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.27 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.165 1.62 1000
Water 25.8 360 1000
Soil 73.7 720 1000
Sediment 0.319 3.24e+003 0
Persistence Time: 457 hr