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: 58749-22-7
SMILES : CC(C)(C=C)c1c(cc(c(c1)C=CC(=O)c2ccc(cc2)O)OC)O
CHEM :
MOL FOR: C21 H22 O4
MOL WT : 338.41
------------------------------ 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) = 5.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 470.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 198.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.17E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 8.22E-009 (Modified Grain method)
Subcooled liquid VP: 4.19E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.59E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.367
log Kow used: 5.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.059 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.79E-016 atm-m3/mole (3.84E-011 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: 2.010E-011 atm-m3/mole (2.036E-006 Pa-m3/mole)
VP: 6.17E-011 mm Hg (source: MPBPVP)
WS: 1.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.04 (KowWin est)
Log Kaw used: -13.810 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.850
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7729
Biowin2 (Non-Linear Model) : 0.5231
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2714 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3403 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2959
Biowin6 (MITI Non-Linear Model): 0.0579
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7295
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): 5.59E-007 Pa (4.19E-009 mm Hg)
Log Koa (Koawin est ): 18.850
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.37
Octanol/air (Koa) model: 1.74E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 247.4842 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 250.1441 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.519 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.513 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.482E+004 L/kg (MCI method)
Log Koc: 4.739 (MCI method)
Koc : 1.986E+004 L/kg (Kow method)
Log Koc: 4.298 (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 = 2.187 (BCF = 153.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3762 days (HL = 0.4206 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.238 (BCF = 173)
Log BAF Arnot-Gobas method (upper trophic) = 2.239 (BAF = 173.2)
log Kow used: 5.04 (estimated)
Volatilization from Water:
Henry LC: 3.79E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.842E+012 hours (1.184E+011 days)
Half-Life from Model Lake : 3.1E+013 hours (1.292E+012 days)
Removal In Wastewater Treatment:
Total removal: 78.93 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.25 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 6.15e-007 0.991 1000
Water 7.49 900 1000
Soil 70 1.8e+003 1000
Sediment 22.5 8.1e+003 0
Persistence Time: 2.35e+003 hr