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CAS Number: 34000-39-0
SMILES : Oc1cc(O)c(C(=O)C=Cc2cc(OC)c(O)cc2)cc1
CHEM :
MOL FOR: C16 H14 O5
MOL WT : 286.29
------------------------------ 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) = 2.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 459.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.92E-008 (Modified Grain method)
Subcooled liquid VP: 8.57E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 219.5
log Kow used: 2.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1669.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-017 atm-m3/mole (1.97E-012 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: 2.471E-013 atm-m3/mole (2.504E-008 Pa-m3/mole)
VP: 1.44E-010 mm Hg (source: MPBPVP)
WS: 220 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.82 (KowWin est)
Log Kaw used: -15.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.921
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0974
Biowin2 (Non-Linear Model) : 0.9697
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6551 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6087 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4282
Biowin6 (MITI Non-Linear Model): 0.2108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0652
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): 1.14E-006 Pa (8.57E-009 mm Hg)
Log Koa (Koawin est ): 17.921
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.63
Octanol/air (Koa) model: 2.05E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 220.9896 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 223.6496 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.574 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]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5232 L/kg (MCI method)
Log Koc: 3.719 (MCI method)
Koc : 1726 L/kg (Kow method)
Log Koc: 3.237 (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 = 0.942 (BCF = 8.745 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8869 days (HL = 0.01297 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.733 (BCF = 5.404)
Log BAF Arnot-Gobas method (upper trophic) = 0.733 (BAF = 5.404)
log Kow used: 2.82 (estimated)
Volatilization from Water:
Henry LC: 1.94E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.106E+013 hours (2.128E+012 days)
Half-Life from Model Lake : 5.571E+014 hours (2.321E+013 days)
Removal In Wastewater Treatment:
Total removal: 4.42 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.31 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 1.87e-008 1.11 1000
Water 10.8 900 1000
Soil 85.9 1.8e+003 1000
Sediment 3.26 8.1e+003 0
Persistence Time: 1.9e+003 hr