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CAS Number: 114542-44-8
SMILES : CC(=CCc1cc(cc(c1O)CC=C(C)C)C2=CC(=O)c3c(cc(cc3O2)O)O)C
CHEM :
MOL FOR: C25 H26 O5
MOL WT : 406.48
------------------------------ 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) = 7.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 581.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 250.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.86E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05E-012 (Modified Grain method)
Subcooled liquid VP: 2.23E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.98E-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): 0.003783
log Kow used: 7.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.036854 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.49E-016 atm-m3/mole (6.57E-011 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: 1.111E-012 atm-m3/mole (1.126E-007 Pa-m3/mole)
VP: 7.86E-015 mm Hg (source: MPBPVP)
WS: 0.00378 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.55 (KowWin est)
Log Kaw used: -13.576 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.126
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1495
Biowin2 (Non-Linear Model) : 0.9484
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2397 (months )
Biowin4 (Primary Survey Model) : 3.2982 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0498
Biowin6 (MITI Non-Linear Model): 0.0055
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2998
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): 2.97E-010 Pa (2.23E-012 mm Hg)
Log Koa (Koawin est ): 21.126
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E+004
Octanol/air (Koa) model: 3.28E+008
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 = 407.0470 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.919 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 96.500000 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.101 Min
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 : 7.562E+005 L/kg (MCI method)
Log Koc: 5.879 (MCI method)
Koc : 7.133E+005 L/kg (Kow method)
Log Koc: 5.853 (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 = 3.269 (BCF = 1859 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2589 days (HL = 0.5509 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.448 (BCF = 28.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.563 (BAF = 36.56)
log Kow used: 7.55 (estimated)
Volatilization from Water:
Henry LC: 6.49E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.819E+012 hours (7.578E+010 days)
Half-Life from Model Lake : 1.984E+013 hours (8.267E+011 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 0.000831 0.196 1000
Water 3.08 1.44e+003 1000
Soil 49.1 2.88e+003 1000
Sediment 47.8 1.3e+004 0
Persistence Time: 4.38e+003 hr