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CAS Number: 54835-67-5
SMILES : CC(=CCCC(=CCC1=C(Oc2cc(c(c(c2C1(=O))O)CC=C(C)C)O)c3c(cc(cc3)O)O)C)C
CHEM :
MOL FOR: C30 H34 O6
MOL WT : 490.60
------------------------------ 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) = 9.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 673.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 293.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.5E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 4.67E-016 (Modified Grain method)
Subcooled liquid VP: 3.41E-015 mm Hg (25 deg C, Mod-Grain method)
: 4.55E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.133e-005
log Kow used: 9.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00033393 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 : 4.10E-019 atm-m3/mole (4.16E-014 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: 7.211E-014 atm-m3/mole (7.307E-009 Pa-m3/mole)
VP: 3.5E-018 mm Hg (source: MPBPVP)
WS: 3.13E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.37 (KowWin est)
Log Kaw used: -16.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.146
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1706
Biowin2 (Non-Linear Model) : 0.8858
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1851 (months )
Biowin4 (Primary Survey Model) : 3.2850 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0315
Biowin6 (MITI Non-Linear Model): 0.0033
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0989
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): 4.55E-013 Pa (3.41E-015 mm Hg)
Log Koa (Koawin est ): 26.146
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.6E+006
Octanol/air (Koa) model: 3.44E+013
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 = 504.6057 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.262 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 197.250000 E-17 cm3/molecule-sec
Half-Life = 0.006 Days (at 7E11 mol/cm3)
Half-Life = 8.366 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 : 1.826E+007 L/kg (MCI method)
Log Koc: 7.262 (MCI method)
Koc : 1.064E+007 L/kg (Kow method)
Log Koc: 7.027 (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 = 2.379 (BCF = 239.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0870 days (HL = 1.222 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.286 (BCF = 1.933)
Log BAF Arnot-Gobas method (upper trophic) = 0.714 (BAF = 5.176)
log Kow used: 9.37 (estimated)
Volatilization from Water:
Henry LC: 4.1E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.163E+015 hours (1.318E+014 days)
Half-Life from Model Lake : 3.451E+016 hours (1.438E+015 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.000503 0.109 1000
Water 4.06 1.44e+003 1000
Soil 55.1 2.88e+003 1000
Sediment 40.9 1.3e+004 0
Persistence Time: 3.93e+003 hr