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CAS Number: 30413-87-7
SMILES : CC(=CCCC(=CCCC(=CCOc1ccc2C=CC(=O)Oc2c1)C)C)C
CHEM :
MOL FOR: C24 H30 O3
MOL WT : 366.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 7.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 485.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.97E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.63E-007 (Modified Grain method)
Subcooled liquid VP: 6.39E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.51E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0007348
log Kow used: 7.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0011819 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-005 atm-m3/mole (2.46E+000 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: 1.293E-006 atm-m3/mole (1.310E-001 Pa-m3/mole)
VP: 1.97E-009 mm Hg (source: MPBPVP)
WS: 0.000735 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.99 (KowWin est)
Log Kaw used: -3.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.993
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8792
Biowin2 (Non-Linear Model) : 0.9842
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4713 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6250 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4651
Biowin6 (MITI Non-Linear Model): 0.1740
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3437
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): 8.52E-006 Pa (6.39E-008 mm Hg)
Log Koa (Koawin est ): 10.993
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.352
Octanol/air (Koa) model: 0.0242
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.927
Mackay model : 0.966
Octanol/air (Koa) model: 0.659
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 303.6674 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.360 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 131.100006 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.588 Min
Fraction sorbed to airborne particulates (phi):
0.946 (Junge-Pankow, Mackay avg)
0.659 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.328E+005 L/kg (MCI method)
Log Koc: 5.367 (MCI method)
Koc : 2.162E+005 L/kg (Kow method)
Log Koc: 5.335 (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 = 3.638 (BCF = 4341 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6142 days (HL = 41.13 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.812 (BCF = 649)
Log BAF Arnot-Gobas method (upper trophic) = 5.701 (BAF = 5.028e+005)
log Kow used: 7.99 (estimated)
Volatilization from Water:
Henry LC: 2.43E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 48.08 hours (2.003 days)
Half-Life from Model Lake : 685 hours (28.54 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.00583 0.168 1000
Water 11.7 900 1000
Soil 62.3 1.8e+003 1000
Sediment 26 8.1e+003 0
Persistence Time: 1.4e+003 hr