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: 265652-88-8
SMILES : CC(=C)C(CCC(=CCc1c(ccc(c1O)C(=O)C=Cc2ccc(cc2)O)OC)C)O
CHEM :
MOL FOR: C26 H30 O5
MOL WT : 422.53
------------------------------ 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) = 6.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 570.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 245.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.18E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 6.9E-013 (Modified Grain method)
Subcooled liquid VP: 1.27E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.69E-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): 0.04739
log Kow used: 6.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.46 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.82E-017 atm-m3/mole (8.93E-012 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: 6.077E-014 atm-m3/mole (6.157E-009 Pa-m3/mole)
VP: 5.18E-015 mm Hg (source: MPBPVP)
WS: 0.0474 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.74 (KowWin est)
Log Kaw used: -14.443 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.183
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1302
Biowin2 (Non-Linear Model) : 0.9102
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3827 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4333 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1316
Biowin6 (MITI Non-Linear Model): 0.0184
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4982
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): 1.69E-010 Pa (1.27E-012 mm Hg)
Log Koa (Koawin est ): 21.183
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E+004
Octanol/air (Koa) model: 3.74E+008
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 = 371.4092 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 374.0692 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 20.735 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 20.587 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.250000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 46.299999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 36.469 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 35.642 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 : 9.023E+004 L/kg (MCI method)
Log Koc: 4.955 (MCI method)
Koc : 6.714E+004 L/kg (Kow method)
Log Koc: 4.827 (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 = 3.277 (BCF = 1891 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1330 days (HL = 0.7362 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.156 (BCF = 143.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.214 (BAF = 163.5)
log Kow used: 6.74 (estimated)
Volatilization from Water:
Henry LC: 8.82E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.365E+013 hours (5.685E+011 days)
Half-Life from Model Lake : 1.489E+014 hours (6.202E+012 days)
Removal In Wastewater Treatment:
Total removal: 93.69 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.91 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 0.000531 0.323 1000
Water 7.02 900 1000
Soil 66.2 1.8e+003 1000
Sediment 26.8 8.1e+003 0
Persistence Time: 2.39e+003 hr