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CAS Number: 14737-89-4
SMILES : OC(=O)C=Cc1cc(OC)c(OC)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) = 1.72
Log Kow (Exper. database match) = 2.34
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.6E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000614 (Modified Grain method)
MP (exp database): 181-183 deg C
Subcooled liquid VP: 0.000194 mm Hg (25 deg C, Mod-Grain method)
: 0.0259 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 989.3
log Kow used: 2.34 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 268.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.53E-011 atm-m3/mole (4.59E-006 Pa-m3/mole)
Group Method: 1.34E-009 atm-m3/mole (1.36E-004 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: 1.274E-009 atm-m3/mole (1.291E-004 Pa-m3/mole)
VP: 4.6E-006 mm Hg (source: MPBPVP)
WS: 989 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.34 (exp database)
Log Kaw used: -8.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.072
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9849
Biowin2 (Non-Linear Model) : 0.9945
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9874 (weeks )
Biowin4 (Primary Survey Model) : 4.0871 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7022
Biowin6 (MITI Non-Linear Model): 0.6794
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7864
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): 0.0259 Pa (0.000194 mm Hg)
Log Koa (Koawin est ): 11.072
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000116
Octanol/air (Koa) model: 0.029
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00417
Mackay model : 0.00919
Octanol/air (Koa) model: 0.699
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.4072 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 42.0672 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.257 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00668 (Junge-Pankow, Mackay avg)
0.699 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 22.57 L/kg (MCI method)
Log Koc: 1.354 (MCI method)
Koc : 36.47 L/kg (Kow method)
Log Koc: 1.562 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0510 days (HL = 0.8892 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.349 (BCF = 22.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.349 (BAF = 22.36)
log Kow used: 2.34 (expkow database)
Volatilization from Water:
Henry LC: 1.34E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.305E+005 hours (2.627E+004 days)
Half-Life from Model Lake : 6.878E+006 hours (2.866E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.71 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.62 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 0.0263 5.22 1000
Water 26.3 360 1000
Soil 73.6 720 1000
Sediment 0.0731 3.24e+003 0
Persistence Time: 659 hr