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CAS Number: 84-79-7
SMILES : c1ccc2C(=O)C(CC=C(C)C)=C(O)C(=O)c2c1
CHEM : 1,4-NAPHTHALENEDIONE, 2-HYDROXY-3-(3-METHYL-2-BUTENYL)-
MOL FOR: C15 H14 O3
MOL WT : 242.28
------------------------------ 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) = 3.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 414.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.78E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.37E-007 (Modified Grain method)
MP (exp database): 139.5 deg C
Subcooled liquid VP: 6.83E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.1E-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): 55.6
log Kow used: 3.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.8201 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 : 1.23E-008 atm-m3/mole (1.25E-003 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: 2.741E-011 atm-m3/mole (2.777E-006 Pa-m3/mole)
VP: 4.78E-009 mm Hg (source: MPBPVP)
WS: 55.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (KowWin est)
Log Kaw used: -6.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.429
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8046
Biowin2 (Non-Linear Model) : 0.4453
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7788 (weeks )
Biowin4 (Primary Survey Model) : 3.5832 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4773
Biowin6 (MITI Non-Linear Model): 0.3057
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4033
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): 9.11E-006 Pa (6.83E-008 mm Hg)
Log Koa (Koawin est ): 9.429
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.329
Octanol/air (Koa) model: 0.000659
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.922
Mackay model : 0.963
Octanol/air (Koa) model: 0.0501
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.4702 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.253 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
Fraction sorbed to airborne particulates (phi):
0.943 (Junge-Pankow, Mackay avg)
0.0501 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 580.4 L/kg (MCI method)
Log Koc: 2.764 (MCI method)
Koc : 1396 L/kg (Kow method)
Log Koc: 3.145 (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 = 1.146 (BCF = 13.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1300 days (HL = 1.349 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.056 (BCF = 113.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.056 (BAF = 113.9)
log Kow used: 3.13 (estimated)
Volatilization from Water:
Henry LC: 1.23E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.409E+004 hours (3087 days)
Half-Life from Model Lake : 8.084E+005 hours (3.368E+004 days)
Removal In Wastewater Treatment:
Total removal: 6.96 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.83 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 0.0492 0.499 1000
Water 24.8 360 1000
Soil 74.6 720 1000
Sediment 0.552 3.24e+003 0
Persistence Time: 469 hr