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CAS Number: 67785-71-1
SMILES : O(C(OC(C=C)(CCC=C(C)C)C)C(=Cc(cccc1)c1)CCCCC)C(C=C)(CCC=C(C)C)C
CHEM : Benzene, 2- bis (1-ethenyl-1,5-dimethyl-4-hexenyl)oxy methyl -1-hept
enyl -
MOL FOR: C34 H52 O2
MOL WT : 492.79
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 12.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 504.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.82E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.09E-008 (Modified Grain method)
Subcooled liquid VP: 2.07E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.76E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.039e-008
log Kow used: 12.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9279e-007 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 : 1.42E-003 atm-m3/mole (1.44E+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: 2.384E-002 atm-m3/mole (2.416E+003 Pa-m3/mole)
VP: 3.82E-010 mm Hg (source: MPBPVP)
WS: 1.04E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.75 (KowWin est)
Log Kaw used: -1.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.986
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3131
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9889 (months )
Biowin4 (Primary Survey Model) : 3.0844 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1714
Biowin6 (MITI Non-Linear Model): 0.0011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1002
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): 2.76E-006 Pa (2.07E-008 mm Hg)
Log Koa (Koawin est ): 13.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09
Octanol/air (Koa) model: 23.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.975
Mackay model : 0.989
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 339.3600 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.693 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 175.074997 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 9.426 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.982 (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 : 5.621E+007 L/kg (MCI method)
Log Koc: 7.750 (MCI method)
Koc : 6.256E+007 L/kg (Kow method)
Log Koc: 7.796 (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 = 1.309 (BCF = 20.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.4159 days (HL = 2605 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.010 (BCF = 1.024)
Log BAF Arnot-Gobas method (upper trophic) = 2.809 (BAF = 644.8)
log Kow used: 12.75 (estimated)
Volatilization from Water:
Henry LC: 0.00142 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.181 hours
Half-Life from Model Lake : 220.8 hours (9.201 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 0.00383 0.13 1000
Water 13.9 1.44e+003 1000
Soil 85.9 2.88e+003 1000
Sediment 0.223 1.3e+004 0
Persistence Time: 1.62e+003 hr