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CAS Number: 640-03-9
SMILES : CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(O2)(CC(C
C3(C)C)O)C)C)C
CHEM :
MOL FOR: C40 H56 O3
MOL WT : 584.89
------------------------------ 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) = 13.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 655.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 285.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.04E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 9.39E-017 (Modified Grain method)
Subcooled liquid VP: 5.37E-016 mm Hg (25 deg C, Mod-Grain method)
: 7.15E-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): 6.407e-010
log Kow used: 13.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9899e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-007 atm-m3/mole (1.78E-002 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: 8.456E-010 atm-m3/mole (8.568E-005 Pa-m3/mole)
VP: 7.04E-019 mm Hg (source: MPBPVP)
WS: 6.41E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.46 (KowWin est)
Log Kaw used: -5.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.605
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2965
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3694 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6393 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2391
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7188
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): 7.16E-014 Pa (5.37E-016 mm Hg)
Log Koa (Koawin est ): 18.605
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.19E+007
Octanol/air (Koa) model: 9.89E+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 = 711.4111 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 717.8712 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 10.825 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 10.728 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.105000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 50.192497 E-17 cm3/molecule-sec [Trans-]
Half-Life = 32.936 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 32.878 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 : 3.3E+007 L/kg (MCI method)
Log Koc: 7.519 (MCI method)
Koc : 2.862E+007 L/kg (Kow method)
Log Koc: 7.457 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 6.817E+013 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 1.598E+013 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 = 0.957 (BCF = 9.048 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.6539 days (HL = 4.507e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9219)
Log BAF Arnot-Gobas method (upper trophic) = 2.169 (BAF = 147.7)
log Kow used: 13.46 (estimated)
Volatilization from Water:
Henry LC: 1.75E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8094 hours (337.2 days)
Half-Life from Model Lake : 8.85E+004 hours (3687 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 0.00231 0.218 1000
Water 6.43 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.0191 3.89e+004 0
Persistence Time: 4.47e+003 hr