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CAS Number: 60487-81-2
SMILES : O(C(OCC=Cc(cccc1)c1)C(c(cccc2)c2)=C)CC=Cc(cccc3)c3
CHEM : Benzene, [bis[(3-phenyl-2-propenyl)oxy]methyl]ethenyl-
MOL FOR: C27 H26 O2
MOL WT : 382.51
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 479.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.93E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.57E-007 (Modified Grain method)
Subcooled liquid VP: 9.04E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.2E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.002329
log Kow used: 7.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0011836 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-008 atm-m3/mole (1.04E-003 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: 4.171E-007 atm-m3/mole (4.226E-002 Pa-m3/mole)
VP: 1.93E-009 mm Hg (source: MPBPVP)
WS: 0.00233 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.29 (KowWin est)
Log Kaw used: -6.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2550
Biowin2 (Non-Linear Model) : 0.0201
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4026 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2911 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2143
Biowin6 (MITI Non-Linear Model): 0.0025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0103
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): 1.21E-005 Pa (9.04E-008 mm Hg)
Log Koa (Koawin est ): 13.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.249
Octanol/air (Koa) model: 11.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.9
Mackay model : 0.952
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 188.1947 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 203.3947 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.682 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.631 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.949997 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.007 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.672 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.926 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.114E+006 L/kg (MCI method)
Log Koc: 6.325 (MCI method)
Koc : 5.973E+004 L/kg (Kow method)
Log Koc: 4.776 (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 v3.00):
Log BCF from regression-based method = 3.981 (BCF = 9577 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0296 days (HL = 10.71 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.902 (BCF = 797.4)
Log BAF Arnot-Gobas method (upper trophic) = 4.658 (BAF = 4.549e+004)
log Kow used: 7.29 (estimated)
Volatilization from Water:
Henry LC: 1.03E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.112E+005 hours (4632 days)
Half-Life from Model Lake : 1.213E+006 hours (5.054E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.94 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.16 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 0.00933 0.579 1000
Water 2.69 900 1000
Soil 31.3 1.8e+003 1000
Sediment 66 8.1e+003 0
Persistence Time: 2.85e+003 hr