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CAS Number: 29486-21-3
SMILES : CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC(=O)C3
(CC(CC3(C)C)O)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) = 11.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 667.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 291.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.26E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.02E-017 (Modified Grain method)
Subcooled liquid VP: 2.04E-016 mm Hg (25 deg C, Mod-Grain method)
: 2.73E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.634e-008
log Kow used: 11.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7389e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.58E-011 atm-m3/mole (3.62E-006 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: 1.094E-011 atm-m3/mole (1.108E-006 Pa-m3/mole)
VP: 2.26E-019 mm Hg (source: MPBPVP)
WS: 1.63E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.69 (KowWin est)
Log Kaw used: -8.835 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.525
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4812
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0995 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4405 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1014
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.4449
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): 2.72E-014 Pa (2.04E-016 mm Hg)
Log Koa (Koawin est ): 20.525
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1E+008
Octanol/air (Koa) model: 8.22E+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 = 633.6673 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 640.1273 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 12.153 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 12.031 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.147499 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.234999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 78.035 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 77.713 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 : 3.786E+006 L/kg (MCI method)
Log Koc: 6.578 (MCI method)
Koc : 4.713E+006 L/kg (Kow method)
Log Koc: 6.673 (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 = 1.824 (BCF = 66.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.5905 days (HL = 3895 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.388 (BCF = 2.442)
Log BAF Arnot-Gobas method (upper trophic) = 3.886 (BAF = 7683)
log Kow used: 11.69 (estimated)
Volatilization from Water:
Henry LC: 3.58E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.009E+007 hours (1.67E+006 days)
Half-Life from Model Lake : 4.373E+008 hours (1.822E+007 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 0.00325 0.309 1000
Water 6.41 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.128 3.89e+004 0
Persistence Time: 4.49e+003 hr