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CAS Number: 93861-35-9
SMILES : CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C
)C
CHEM :
MOL FOR: C40 H60 O1
MOL WT : 556.92
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 16.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 587.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.38E-009 (Modified Grain method)
Subcooled liquid VP: 6.27E-010 mm Hg (25 deg C, Mod-Grain method)
: 8.36E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.765e-012
log Kow used: 16.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5692e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E+000 atm-m3/mole (1.49E+005 Pa-m3/mole)
Group Method: 9.74E-006 atm-m3/mole (9.87E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.276E+000 atm-m3/mole (4.333E+005 Pa-m3/mole)
VP: 1.03E-011 mm Hg (source: MPBPVP)
WS: 1.77E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.68 (KowWin est)
Log Kaw used: 1.779 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.901
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0489
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7477 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8811 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3833
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2596
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): 8.36E-008 Pa (6.27E-010 mm Hg)
Log Koa (Koawin est ): 14.901
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 35.9
Octanol/air (Koa) model: 195
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 = 709.2638 E-12 cm3/molecule-sec
Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.858 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 173.752502 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 9.498 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 : 6.815E+009 L/kg (MCI method)
Log Koc: 9.833 (MCI method)
Koc : 1.15E+010 L/kg (Kow method)
Log Koc: 10.061 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.447E+000 L/mol-sec
Ka Half-Life at pH 7: 55.430 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.7803 days (HL = 6.03e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.007 (BAF = 0.9843)
log Kow used: 16.68 (estimated)
Volatilization from Water:
Henry LC: 1.47 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.409 hours
Half-Life from Model Lake : 224.2 hours (9.34 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 0.00118 0.11 1000
Water 6.46 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.00239 3.89e+004 0
Persistence Time: 4.45e+003 hr