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CAS Number: 32719-43-0
SMILES : CC(=CC=CC=C(C=CC=C(C=CC=C(C=CC(C(O)(C)C)CCC(O)(C)C)C)C)C)C=CC=C(C=CC=
C(C=CC(C(O)(C)C)CCC(O)(C)C)C)C
CHEM :
MOL FOR: C50 H76 O4
MOL WT : 741.16
------------------------------ 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) = 16.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 786.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 346.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.94E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 7.92E-023 (Modified Grain method)
Subcooled liquid VP: 2.76E-021 mm Hg (25 deg C, Mod-Grain method)
: 3.68E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.86e-013
log Kow used: 16.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4116e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.14E-006 atm-m3/mole (6.22E-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: 3.114E-012 atm-m3/mole (3.156E-007 Pa-m3/mole)
VP: 5.94E-025 mm Hg (source: MPBPVP)
WS: 1.86E-013 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.39 (KowWin est)
Log Kaw used: -3.600 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.990
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3410
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.7128 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.1647 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.9965
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.3131
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): 3.68E-019 Pa (2.76E-021 mm Hg)
Log Koa (Koawin est ): 19.990
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.15E+012
Octanol/air (Koa) model: 2.4E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 656.4677 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 662.9277 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 11.731 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 11.617 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.586250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 51.155003 E-17 cm3/molecule-sec [Trans-]
Half-Life = 32.622 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 32.260 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 10.882 (MCI method)
Koc : 1.472E+009 L/kg (Kow method)
Log Koc: 9.168 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.5300 days (HL = 3.389e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = 0.028 (BAF = 1.067)
log Kow used: 16.39 (estimated)
Volatilization from Water:
Henry LC: 6.14E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 262.4 hours (10.93 days)
Half-Life from Model Lake : 3091 hours (128.8 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 0.00241 0.227 1000
Water 6.43 4.32e+003 1000
Soil 93.6 8.64e+003 1000
Sediment 0.0068 3.89e+004 0
Persistence Time: 4.48e+003 hr