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CAS Number: 83145-47-5
SMILES : O=C2c1c4c(ccc1c3occ(c3C2(=O))C)C(=C)C(O)CC4
CHEM :
MOL FOR: C18 H14 O4
MOL WT : 294.31
------------------------------ 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) = 4.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 466.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.89E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.85E-009 (Modified Grain method)
Subcooled liquid VP: 1.88E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.5E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6928
log Kow used: 4.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.011 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.64E-014 atm-m3/mole (5.71E-009 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: 1.615E-011 atm-m3/mole (1.637E-006 Pa-m3/mole)
VP: 2.89E-011 mm Hg (source: MPBPVP)
WS: 0.693 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.31 (KowWin est)
Log Kaw used: -11.637 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.947
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8755
Biowin2 (Non-Linear Model) : 0.7505
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5591 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4155 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0527
Biowin6 (MITI Non-Linear Model): 0.0139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0386
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): 2.51E-007 Pa (1.88E-009 mm Hg)
Log Koa (Koawin est ): 15.947
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 12
Octanol/air (Koa) model: 2.17E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.6582 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.926 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.29 L/kg (MCI method)
Log Koc: 1.548 (MCI method)
Koc : 274.8 L/kg (Kow method)
Log Koc: 2.439 (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 = 2.511 (BCF = 324.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7903 days (HL = 0.1621 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.829 (BCF = 67.38)
Log BAF Arnot-Gobas method (upper trophic) = 1.829 (BAF = 67.38)
log Kow used: 4.31 (estimated)
Volatilization from Water:
Henry LC: 5.64E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.781E+010 hours (7.42E+008 days)
Half-Life from Model Lake : 1.943E+011 hours (8.095E+009 days)
Removal In Wastewater Treatment:
Total removal: 45.81 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 45.36 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 0.000341 0.965 1000
Water 24.3 900 1000
Soil 75.6 1.8e+003 1000
Sediment 0.087 8.1e+003 0
Persistence Time: 1.38e+003 hr