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: 78281-02-4
SMILES : c1cc(ccc1C=CC(=C2C(=C(C(=O)C(C2(=O))(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(
C(O4)CO)O)O)O)O)O)O
CHEM : carthamus yellow
MOL FOR: C27 H32 O16
MOL WT : 612.55
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -2.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1007.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.42E-033 (Modified Grain method)
VP (Pa, 25 deg C) : 7.22E-031 (Modified Grain method)
Subcooled liquid VP: 2.78E-029 mm Hg (25 deg C, Mod-Grain method)
: 3.7E-027 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.355e+005
log Kow used: -2.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.71E-032 atm-m3/mole (7.82E-027 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: 5.948E-036 atm-m3/mole (6.027E-031 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 1.36E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.84 (KowWin est)
Log Kaw used: -29.501 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.661
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2940
Biowin2 (Non-Linear Model) : 0.0435
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2272 (weeks )
Biowin4 (Primary Survey Model) : 4.0808 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1400
Biowin6 (MITI Non-Linear Model): 0.0645
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5296
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.71E-027 Pa (2.78E-029 mm Hg)
Log Koa (Koawin est ): 26.661
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09E+020
Octanol/air (Koa) model: 1.12E+014
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 = 492.8710 E-12 cm3/molecule-sec
Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.625 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.857500 E-17 cm3/molecule-sec
Half-Life = 0.106 Days (at 7E11 mol/cm3)
Half-Life = 2.533 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 : 4.934E+005 L/kg (MCI method)
Log Koc: 5.693 (MCI method)
Koc : 0.2611 L/kg (Kow method)
Log Koc: -0.583 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.7651 days (HL = 1.718e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -2.84 (estimated)
Volatilization from Water:
Henry LC: 7.71E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.879E+028 hours (7.831E+026 days)
Half-Life from Model Lake : 2.05E+029 hours (8.543E+027 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0162 0.432 1000
Water 6.6 360 1000
Soil 38.1 720 1000
Sediment 55.3 3.24e+003 0
Persistence Time: 1.05e+003 hr