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CAS Number: 14660-91-4
SMILES : CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(
CC2(O3)C)O)(C)C
CHEM :
MOL FOR: C40 H56 O4
MOL WT : 600.89
------------------------------ 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) = 11.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 679.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 296.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.54E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.05E-018 (Modified Grain method)
Subcooled liquid VP: 1.63E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.17E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.009e-008
log Kow used: 11.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00050007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.71E-009 atm-m3/mole (5.79E-004 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: 1.207E-012 atm-m3/mole (1.223E-007 Pa-m3/mole)
VP: 1.54E-020 mm Hg (source: MPBPVP)
WS: 1.01E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.94 (KowWin est)
Log Kaw used: -6.632 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.572
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4881
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1220 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4628 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2253
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9795
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): 2.17E-015 Pa (1.63E-017 mm Hg)
Log Koa (Koawin est ): 18.572
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E+009
Octanol/air (Koa) model: 9.16E+005
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 = 566.3986 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 572.8586 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 13.597 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 13.443 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 15.897500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 15.985001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 103.805 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 103.237 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 : 2.98E+007 L/kg (MCI method)
Log Koc: 7.474 (MCI method)
Koc : 4.13E+006 L/kg (Kow method)
Log Koc: 6.616 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.218E+013 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 2.855E+012 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 0.000 seconds [cis-isomer]
Ka Half-Life at pH 7: 0.000 seconds [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.704 (BCF = 50.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.7470 days (HL = 5585 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.256 (BCF = 1.801)
Log BAF Arnot-Gobas method (upper trophic) = 3.657 (BAF = 4540)
log Kow used: 11.94 (estimated)
Volatilization from Water:
Henry LC: 5.71E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.514E+005 hours (1.047E+004 days)
Half-Life from Model Lake : 2.742E+006 hours (1.143E+005 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 0.00374 0.359 1000
Water 6.35 4.32e+003 1000
Soil 93.1 8.64e+003 1000
Sediment 0.563 3.89e+004 0
Persistence Time: 4.52e+003 hr