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CAS Number: 6821-09-6
SMILES : CC(=CC=CC=C(C=CC=C(C1OC2(C(=C1)C(CCC2)(C)C)C)C)C)C=CC=C(C3OC4(C(=C3)C
(CCC4)(C)C)C)C
CHEM :
MOL FOR: C40 H56 O2
MOL WT : 568.89
------------------------------ 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) = 14.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 592.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 255.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89E-010 (Modified Grain method)
Subcooled liquid VP: 4.67E-010 mm Hg (25 deg C, Mod-Grain method)
: 6.23E-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): 2.119e-010
log Kow used: 14.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6889e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-003 atm-m3/mole (3.44E+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: 5.016E-003 atm-m3/mole (5.083E+002 Pa-m3/mole)
VP: 1.42E-012 mm Hg (source: MPBPVP)
WS: 2.12E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.15 (KowWin est)
Log Kaw used: -0.858 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.008
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9537
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0762 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3937 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4853
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.3345
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): 6.23E-008 Pa (4.67E-010 mm Hg)
Log Koa (Koawin est ): 15.008
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 48.2
Octanol/air (Koa) model: 250
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 = 714.7216 E-12 cm3/molecule-sec
Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.775 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 54.421249 E-17 cm3/molecule-sec
Half-Life = 0.021 Days (at 7E11 mol/cm3)
Half-Life = 30.323 Min
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 : 1.261E+009 L/kg (MCI method)
Log Koc: 9.101 (MCI method)
Koc : 3.721E+008 L/kg (Kow method)
Log Koc: 8.571 (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 = 0.621 (BCF = 4.177 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.6478 days (HL = 4.444e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.899)
Log BAF Arnot-Gobas method (upper trophic) = 1.499 (BAF = 31.54)
log Kow used: 14.15 (estimated)
Volatilization from Water:
Henry LC: 0.00339 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.846 hours
Half-Life from Model Lake : 231 hours (9.627 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 0.00223 0.21 1000
Water 6.42 4.32e+003 1000
Soil 93.4 8.64e+003 1000
Sediment 0.149 3.89e+004 0
Persistence Time: 4.48e+003 hr