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CAS Number: 157414-04-5
SMILES : CC1(C=Cc2c(O1)ccc3c2OCC4C3Oc5c4ccc(c5)O)C
CHEM :
MOL FOR: C20 H18 O4
MOL WT : 322.36
------------------------------ 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) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 443.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.11E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.15E-007 (Modified Grain method)
MP (exp database): 177.5 deg C
Subcooled liquid VP: 1.19E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.59E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.35
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.16342 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.46E-013 atm-m3/mole (9.58E-008 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: 5.613E-010 atm-m3/mole (5.688E-005 Pa-m3/mole)
VP: 3.11E-009 mm Hg (source: MPBPVP)
WS: 2.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: -10.413 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.293
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9764
Biowin2 (Non-Linear Model) : 0.9929
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0818 (months )
Biowin4 (Primary Survey Model) : 3.4317 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5252
Biowin6 (MITI Non-Linear Model): 0.3853
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1650
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): 1.59E-005 Pa (1.19E-007 mm Hg)
Log Koa (Koawin est ): 15.293
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.189
Octanol/air (Koa) model: 482
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.872
Mackay model : 0.938
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 279.1606 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.587 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.905 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.408E+005 L/kg (MCI method)
Log Koc: 5.149 (MCI method)
Koc : 7999 L/kg (Kow method)
Log Koc: 3.903 (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 = 2.886 (BCF = 769.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4159 days (HL = 0.03838 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.230 (BCF = 16.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.230 (BAF = 16.99)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 9.46E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.111E+009 hours (4.63E+007 days)
Half-Life from Model Lake : 1.212E+010 hours (5.051E+008 days)
Removal In Wastewater Treatment:
Total removal: 73.54 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 72.89 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 2.46e-005 0.859 1000
Water 3.88 1.44e+003 1000
Soil 60.1 2.88e+003 1000
Sediment 36 1.3e+004 0
Persistence Time: 4.37e+003 hr