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CAS Number: 265652-71-9
SMILES : CC(=CCCC(=CCc1c(ccc(c1O)C(=O)C=Cc2ccc(cc2)O)OC)C)C
CHEM :
MOL FOR: C26 H30 O4
MOL WT : 406.53
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 541.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.64E-011 (Modified Grain method)
Subcooled liquid VP: 3.36E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.48E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001044
log Kow used: 8.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21964 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.85E-012 atm-m3/mole (2.88E-007 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: 1.014E-010 atm-m3/mole (1.028E-005 Pa-m3/mole)
VP: 1.98E-013 mm Hg (source: MPBPVP)
WS: 0.00104 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.20 (KowWin est)
Log Kaw used: -9.934 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.134
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9790
Biowin2 (Non-Linear Model) : 0.8062
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2581 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3270 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0630
Biowin6 (MITI Non-Linear Model): 0.0118
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4711
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): 4.48E-009 Pa (3.36E-011 mm Hg)
Log Koa (Koawin est ): 18.134
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 670
Octanol/air (Koa) model: 3.34E+005
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 = 398.2892 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 400.9492 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 19.335 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 19.207 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 87.050003 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 18.957 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 18.731 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 1.146E+006 L/kg (MCI method)
Log Koc: 6.059 (MCI method)
Koc : 1.112E+006 L/kg (Kow method)
Log Koc: 6.046 (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 = 2.949 (BCF = 888.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7557 days (HL = 5.698 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.832 (BCF = 67.98)
Log BAF Arnot-Gobas method (upper trophic) = 3.502 (BAF = 3175)
log Kow used: 8.20 (estimated)
Volatilization from Water:
Henry LC: 2.85E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.142E+008 hours (1.726E+007 days)
Half-Life from Model Lake : 4.519E+009 hours (1.883E+008 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 0.00529 0.212 1000
Water 7.21 900 1000
Soil 46.4 1.8e+003 1000
Sediment 46.4 8.1e+003 0
Persistence Time: 1.89e+003 hr