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CAS Number: 23444-65-7
SMILES : CC(=CCC(C1=CC(=O)c2c(ccc(c2C1(=O))O)O)O)C
CHEM : 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione
MOL FOR: C16 H16 O5
MOL WT : 288.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.59E-009 (Modified Grain method)
Subcooled liquid VP: 8.9E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.19E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 160.9
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32364 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Quinone/Hydroquinone
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.29E-015 atm-m3/mole (8.40E-010 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: 2.829E-014 atm-m3/mole (2.867E-009 Pa-m3/mole)
VP: 1.2E-011 mm Hg (source: MPBPVP)
WS: 161 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -12.470 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.030
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0143
Biowin2 (Non-Linear Model) : 0.7199
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7898 (weeks )
Biowin4 (Primary Survey Model) : 3.5962 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4079
Biowin6 (MITI Non-Linear Model): 0.1849
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2904
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): 1.19E-007 Pa (8.9E-010 mm Hg)
Log Koa (Koawin est ): 16.030
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 25.3
Octanol/air (Koa) model: 2.63E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.5535 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.101 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.389 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1781 L/kg (MCI method)
Log Koc: 3.251 (MCI method)
Koc : 5203 L/kg (Kow method)
Log Koc: 3.716 (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 v3.00):
Log BCF from regression-based method = 1.175 (BCF = 14.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4259 days (HL = 0.0375 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.201 (BCF = 15.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.201 (BAF = 15.89)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 8.29E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.199E+011 hours (4.997E+009 days)
Half-Life from Model Lake : 1.308E+012 hours (5.451E+010 days)
Removal In Wastewater Treatment:
Total removal: 14.47 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.27 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 0.00019 0.486 1000
Water 16 360 1000
Soil 83 720 1000
Sediment 0.946 3.24e+003 0
Persistence Time: 785 hr