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CAS Number: 122617-02-1
SMILES : CC(=CCC(C(=CC(CC(=CCOc1cc2c(cc1)C=CC(=O)O2)C)O)C)O)C
CHEM :
MOL FOR: C24 H30 O5
MOL WT : 398.50
------------------------------ 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) = 5.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 550.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.59E-012 (Modified Grain method)
Subcooled liquid VP: 1.41E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.88E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.08911
log Kow used: 5.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1301 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.25E-011 atm-m3/mole (3.29E-006 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: 7.002E-014 atm-m3/mole (7.095E-009 Pa-m3/mole)
VP: 1.19E-014 mm Hg (source: MPBPVP)
WS: 0.0891 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.32 (KowWin est)
Log Kaw used: -8.877 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.197
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1814
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7206 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8378 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4920
Biowin6 (MITI Non-Linear Model): 0.1777
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2256
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): 1.88E-010 Pa (1.41E-012 mm Hg)
Log Koa (Koawin est ): 14.197
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6E+004
Octanol/air (Koa) model: 38.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 318.3531 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.190 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):
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 : 1415 L/kg (MCI method)
Log Koc: 3.151 (MCI method)
Koc : 1084 L/kg (Kow method)
Log Koc: 3.035 (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 = 2.923 (BCF = 837.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1575 days (HL = 1.437 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.751 (BCF = 563.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.760 (BAF = 576)
log Kow used: 5.32 (estimated)
Volatilization from Water:
Henry LC: 3.25E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.596E+007 hours (1.498E+006 days)
Half-Life from Model Lake : 3.923E+008 hours (1.635E+007 days)
Removal In Wastewater Treatment:
Total removal: 85.54 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.82 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 0.00747 0.166 1000
Water 18 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.41 8.1e+003 0
Persistence Time: 1.06e+003 hr