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: 139163-15-8
SMILES : CC(=CCc1c(c(cc(c1)C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O)C
CHEM :
MOL FOR: C20 H18 O7
MOL WT : 370.36
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 608.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 263.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.93E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.57E-014 (Modified Grain method)
Subcooled liquid VP: 7.86E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.05E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.465
log Kow used: 3.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7217 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-020 atm-m3/mole (2.38E-015 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: 9.937E-018 atm-m3/mole (1.007E-012 Pa-m3/mole)
VP: 1.93E-016 mm Hg (source: MPBPVP)
WS: 9.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (KowWin est)
Log Kaw used: -18.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.847
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3866
Biowin2 (Non-Linear Model) : 0.9924
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6108 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5880 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3255
Biowin6 (MITI Non-Linear Model): 0.0673
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3417
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): 1.05E-011 Pa (7.86E-014 mm Hg)
Log Koa (Koawin est ): 21.847
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.86E+005
Octanol/air (Koa) model: 1.73E+009
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 = 327.3060 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.529 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 53.500000 E-17 cm3/molecule-sec
Half-Life = 0.021 Days (at 7E11 mol/cm3)
Half-Life = 30.846 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 : 5009 L/kg (MCI method)
Log Koc: 3.700 (MCI method)
Koc : 3557 L/kg (Kow method)
Log Koc: 3.551 (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 = 1.610 (BCF = 40.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3729 days (HL = 0.004237 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.684)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.684)
log Kow used: 3.83 (estimated)
Volatilization from Water:
Henry LC: 2.35E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.795E+016 hours (1.998E+015 days)
Half-Life from Model Lake : 5.231E+017 hours (2.179E+016 days)
Removal In Wastewater Treatment:
Total removal: 22.95 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.69 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 3.46e-006 0.311 1000
Water 10.8 900 1000
Soil 86.1 1.8e+003 1000
Sediment 3.13 8.1e+003 0
Persistence Time: 1.9e+003 hr