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CAS Number: 57960-19-7
SMILES : O=C1C(=C(C(=O)C2C1C=CC=C2)CCCCCCCCCCCC)OC(=O)C
CHEM : 1,4-NAPHTHALENEDIONE, 2-(ACETYLOXY)-3-DODECYL-
MOL FOR: C24 H34 O4
MOL WT : 386.54
------------------------------ 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) = 7.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 483.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.46E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.61E-006 (Modified Grain method)
MP (exp database): 59.6 deg C
VP (exp database): 3.80E-07 mm Hg (5.07E-005 Pa) at 40 deg C
Subcooled liquid VP: 7.26E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.68E-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): 0.001639
log Kow used: 7.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00068934 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-008 atm-m3/mole (2.02E-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: 1.074E-005 atm-m3/mole (1.088E+000 Pa-m3/mole)
VP: 3.46E-008 mm Hg (source: MPBPVP)
WS: 0.00164 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.44 (KowWin est)
Log Kaw used: -6.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.530
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8598
Biowin2 (Non-Linear Model) : 0.9267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7386 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7436 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7355
Biowin6 (MITI Non-Linear Model): 0.5246
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1820
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): 9.68E-006 Pa (7.26E-008 mm Hg)
Log Koa (Koawin est ): 13.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.31
Octanol/air (Koa) model: 8.32
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.918
Mackay model : 0.961
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 257.6735 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.887 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 33.137501 E-17 cm3/molecule-sec
Half-Life = 0.035 Days (at 7E11 mol/cm3)
Half-Life = 49.800 Min
Fraction sorbed to airborne particulates (phi):
0.94 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.576E+005 L/kg (MCI method)
Log Koc: 5.411 (MCI method)
Koc : 7.492E+005 L/kg (Kow method)
Log Koc: 5.875 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.567E-001 L/mol-sec
Kb Half-Life at pH 8: 51.178 days
Kb Half-Life at pH 7: 1.401 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.311 (BCF = 2048 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4967 days (HL = 3.138 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.277 (BCF = 189.3)
Log BAF Arnot-Gobas method (upper trophic) = 3.225 (BAF = 1680)
log Kow used: 7.44 (estimated)
Volatilization from Water:
Henry LC: 1.99E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.785E+004 hours (2410 days)
Half-Life from Model Lake : 6.312E+005 hours (2.63E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 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 0.0111 0.453 1000
Water 7.71 900 1000
Soil 49.4 1.8e+003 1000
Sediment 42.9 8.1e+003 0
Persistence Time: 1.84e+003 hr