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: 145682-71-9
SMILES : CC(C)C=Cc1c(cc2c(c1O)C(=O)C3=C(O2)c4c(cc(cc4)O)OC3C=C(C)C)O
CHEM :
MOL FOR: C25 H24 O6
MOL WT : 420.47
------------------------------ 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) = 6.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 592.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 255.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.21E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 4.28E-013 (Modified Grain method)
Subcooled liquid VP: 1.05E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.4E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0129
log Kow used: 6.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.062538 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 : 7.20E-018 atm-m3/mole (7.30E-013 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: 1.377E-013 atm-m3/mole (1.395E-008 Pa-m3/mole)
VP: 3.21E-015 mm Hg (source: MPBPVP)
WS: 0.0129 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.82 (KowWin est)
Log Kaw used: -15.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.351
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1655
Biowin2 (Non-Linear Model) : 0.9783
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3004 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4922 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1770
Biowin6 (MITI Non-Linear Model): 0.0140
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0046
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): 1.4E-010 Pa (1.05E-012 mm Hg)
Log Koa (Koawin est ): 22.351
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E+004
Octanol/air (Koa) model: 5.51E+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 = 396.6006 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 404.2006 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 19.418 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 19.053 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 118.074989 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 124.899994 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.976 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.212 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 2.944E+005 L/kg (MCI method)
Log Koc: 5.469 (MCI method)
Koc : 3.202E+005 L/kg (Kow method)
Log Koc: 5.505 (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 = 3.585 (BCF = 3843 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4642 days (HL = 0.3434 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.785 (BCF = 60.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.801 (BAF = 63.22)
log Kow used: 6.82 (estimated)
Volatilization from Water:
Henry LC: 7.2E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.667E+014 hours (6.948E+012 days)
Half-Life from Model Lake : 1.819E+015 hours (7.579E+013 days)
Removal In Wastewater Treatment:
Total removal: 93.75 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.97 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 4.65e-005 0.171 1000
Water 4.26 900 1000
Soil 53.5 1.8e+003 1000
Sediment 42.3 8.1e+003 0
Persistence Time: 3.05e+003 hr