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CAS Number: 64236-23-3
SMILES : CC1=C(C(=O)c2ccccc2C1(=O))CCC(C)CCCC(C)CCCC(C)CCCC(C)C
CHEM :
MOL FOR: C31 H48 O2
MOL WT : 452.73
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 11.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 520.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 217.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.62E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02E-008 (Modified Grain method)
Subcooled liquid VP: 8.53E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-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): 1.217e-007
log Kow used: 11.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5273e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-006 atm-m3/mole (1.07E-001 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: 3.730E-004 atm-m3/mole (3.779E+001 Pa-m3/mole)
VP: 7.62E-011 mm Hg (source: MPBPVP)
WS: 1.22E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.79 (KowWin est)
Log Kaw used: -4.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.157
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5457
Biowin2 (Non-Linear Model) : 0.0130
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1537 (months )
Biowin4 (Primary Survey Model) : 3.1501 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0230
Biowin6 (MITI Non-Linear Model): 0.0188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1844
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): 1.14E-006 Pa (8.53E-009 mm Hg)
Log Koa (Koawin est ): 16.157
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64
Octanol/air (Koa) model: 3.52E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.6672 E-12 cm3/molecule-sec
Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.080 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.689E+007 L/kg (MCI method)
Log Koc: 7.825 (MCI method)
Koc : 2.22E+008 L/kg (Kow method)
Log Koc: 8.346 (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 = 0.594 (BCF = 3.928 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6732 days (HL = 471.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.208 (BCF = 1.613)
Log BAF Arnot-Gobas method (upper trophic) = 3.480 (BAF = 3018)
log Kow used: 11.79 (estimated)
Volatilization from Water:
Henry LC: 1.05E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1189 hours (49.53 days)
Half-Life from Model Lake : 1.315E+004 hours (547.7 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0559 2.32 1000
Water 12.8 1.44e+003 1000
Soil 84.9 2.88e+003 1000
Sediment 2.22 1.3e+004 0
Persistence Time: 1.76e+003 hr