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CAS Number: 63938-14-7
SMILES : Oc1c(C=CC(=O)OC(=O)C=Cc2c(O)cccc2)cccc1
CHEM :
MOL FOR: C18 H14 O5
MOL WT : 310.31
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 431.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.58E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.11E-007 (Modified Grain method)
Subcooled liquid VP: 5.55E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.39E-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): 341.6
log Kow used: 2.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1625.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-016 atm-m3/mole (2.18E-011 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: 1.889E-012 atm-m3/mole (1.914E-007 Pa-m3/mole)
VP: 1.58E-009 mm Hg (source: MPBPVP)
WS: 342 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.43 (KowWin est)
Log Kaw used: -14.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.486
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8314
Biowin2 (Non-Linear Model) : 0.6034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6262 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4794 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0079
Biowin6 (MITI Non-Linear Model): 0.0124
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0600
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): 7.4E-006 Pa (5.55E-008 mm Hg)
Log Koa (Koawin est ): 16.486
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.405
Octanol/air (Koa) model: 7.52E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.936
Mackay model : 0.97
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.4257 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 107.7457 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.253 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.953 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 916.3 L/kg (MCI method)
Log Koc: 2.962 (MCI method)
Koc : 139.4 L/kg (Kow method)
Log Koc: 2.144 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.409E+002 L/mol-sec
Kb Half-Life at pH 8: 47.953 minutes
Kb Half-Life at pH 7: 7.992 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.270 (BCF = 18.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8605 days (HL = 0.1379 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.258 (BCF = 18.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.258 (BAF = 18.13)
log Kow used: 2.43 (estimated)
Volatilization from Water:
Henry LC: 2.15E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.797E+012 hours (1.999E+011 days)
Half-Life from Model Lake : 5.233E+013 hours (2.18E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.91 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.81 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 3.23e-008 2.1 1000
Water 11.9 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.603 8.1e+003 0
Persistence Time: 1.83e+003 hr