This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 119309-02-3
SMILES : CC1(C=Cc2c3c(c(cc2O1)O)C(=O)C=C(O3)c4ccc(cc4)O)C
CHEM :
MOL FOR: C20 H16 O5
MOL WT : 336.35
------------------------------ 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) = 4.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 500.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.55E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 7.4E-010 (Modified Grain method)
Subcooled liquid VP: 5.53E-010 mm Hg (25 deg C, Mod-Grain method)
: 7.38E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.566
log Kow used: 4.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.685 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 : 1.37E-014 atm-m3/mole (1.39E-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: 1.568E-012 atm-m3/mole (1.589E-007 Pa-m3/mole)
VP: 5.55E-012 mm Hg (source: MPBPVP)
WS: 1.57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.99 (KowWin est)
Log Kaw used: -12.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.242
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9058
Biowin2 (Non-Linear Model) : 0.9145
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2178 (months )
Biowin4 (Primary Survey Model) : 3.4204 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4763
Biowin6 (MITI Non-Linear Model): 0.1674
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2294
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): 7.37E-008 Pa (5.53E-010 mm Hg)
Log Koa (Koawin est ): 17.242
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 40.7
Octanol/air (Koa) model: 4.29E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 288.0470 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.736 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec
Half-Life = 0.091 Days (at 7E11 mol/cm3)
Half-Life = 2.183 Hrs
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 : 1.232E+004 L/kg (MCI method)
Log Koc: 4.091 (MCI method)
Koc : 2.12E+004 L/kg (Kow method)
Log Koc: 4.326 (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 = 2.373 (BCF = 235.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6687 days (HL = 0.2145 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.953 (BCF = 89.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.953 (BAF = 89.7)
log Kow used: 4.99 (estimated)
Volatilization from Water:
Henry LC: 1.37E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.838E+010 hours (3.266E+009 days)
Half-Life from Model Lake : 8.55E+011 hours (3.563E+010 days)
Removal In Wastewater Treatment:
Total removal: 77.38 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 76.71 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 0.000135 0.633 1000
Water 7.76 1.44e+003 1000
Soil 85 2.88e+003 1000
Sediment 7.25 1.3e+004 0
Persistence Time: 3.06e+003 hr