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CAS Number: 164123-54-0
SMILES : CC1(C=Cc2c(O1)ccc(c2O)c3cc4c(o3)cc(cc4)O)C
CHEM :
MOL FOR: C19 H16 O4
MOL WT : 308.34
------------------------------ 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) = 5.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 476.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.9E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.2E-009 (Modified Grain method)
Subcooled liquid VP: 2.85E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.8E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.217
log Kow used: 5.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3932 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-014 atm-m3/mole (1.23E-009 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: 7.137E-012 atm-m3/mole (7.232E-007 Pa-m3/mole)
VP: 3.9E-011 mm Hg (source: MPBPVP)
WS: 2.22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.01 (KowWin est)
Log Kaw used: -12.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.316
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7804
Biowin2 (Non-Linear Model) : 0.7256
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3603 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4059 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2486
Biowin6 (MITI Non-Linear Model): 0.0541
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0375
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): 3.8E-007 Pa (2.85E-009 mm Hg)
Log Koa (Koawin est ): 17.316
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.89
Octanol/air (Koa) model: 5.08E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 400.1727 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.244 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):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.654E+005 L/kg (MCI method)
Log Koc: 5.424 (MCI method)
Koc : 1.219E+004 L/kg (Kow method)
Log Koc: 4.086 (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 = 2.969 (BCF = 932.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6817 days (HL = 0.2081 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.940 (BCF = 87.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.940 (BAF = 87.07)
log Kow used: 5.01 (estimated)
Volatilization from Water:
Henry LC: 1.21E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.497E+010 hours (3.54E+009 days)
Half-Life from Model Lake : 9.269E+011 hours (3.862E+010 days)
Removal In Wastewater Treatment:
Total removal: 78.02 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.34 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 2.16e-005 0.612 1000
Water 3.91 900 1000
Soil 51.9 1.8e+003 1000
Sediment 44.2 8.1e+003 0
Persistence Time: 3.16e+003 hr