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CAS Num: 001107-26-2
SMILES : O=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=C(CCC1)C)C1(C)C)C)C)C)C
CHEM : 8'-Apo- ,< MOL FOR: C30 H40 O1
MOL WT : 416.65
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 11.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 494.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 166.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.78E-007 (Modified Grain method)
Subcooled liquid VP: 3.81E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.08E-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): 2.17e-007
log Kow used: 11.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00039236 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.35E-003 atm-m3/mole (7.45E+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: 3.385E-003 atm-m3/mole (3.430E+002 Pa-m3/mole)
VP: 1.34E-009 mm Hg (source: MPBPVP)
WS: 2.17E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.76 (KowWin est)
Log Kaw used: -0.522 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.282
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6499
Biowin2 (Non-Linear Model) : 0.9275
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0886 (months )
Biowin4 (Primary Survey Model) : 3.2898 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0879
Biowin6 (MITI Non-Linear Model): 0.0056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1749
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): 5.08E-006 Pa (3.81E-008 mm Hg)
Log Koa (Koawin est ): 12.282
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.591
Octanol/air (Koa) model: 0.47
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.955
Mackay model : 0.979
Octanol/air (Koa) model: 0.974
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 582.1025 E-12 cm3/molecule-sec
Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.230 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 24.031149 E-17 cm3/molecule-sec
Half-Life = 0.048 Days (at 7E11 mol/cm3)
Half-Life = 1.145 Hrs
Fraction sorbed to airborne particulates (phi):
0.967 (Junge-Pankow, Mackay avg)
0.974 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.297E+006 L/kg (MCI method)
Log Koc: 6.633 (MCI method)
Koc : 1.587E+007 L/kg (Kow method)
Log Koc: 7.201 (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 = 1.790 (BCF = 61.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.1487 days (HL = 1.408e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.365 (BCF = 2.316)
Log BAF Arnot-Gobas method (upper trophic) = 3.856 (BAF = 7185)
log Kow used: 11.76 (estimated)
Volatilization from Water:
Henry LC: 0.00735 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.246 hours
Half-Life from Model Lake : 195.7 hours (8.152 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 0.00925 0.318 1000
Water 13.8 1.44e+003 1000
Soil 86 2.88e+003 1000
Sediment 0.166 1.3e+004 0
Persistence Time: 1.63e+003 hr