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: 7437-55-0
SMILES : CC(=CCCC(=CCOc1c2c(cc3c1occ3)C=CC(=O)O2)C)C
CHEM :
MOL FOR: C21 H22 O4
MOL WT : 338.41
------------------------------ 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) = 6.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.64E-007 (Modified Grain method)
Subcooled liquid VP: 9.96E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.33E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.034
log Kow used: 6.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.028139 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.53E-007 atm-m3/mole (5.60E-002 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: 2.593E-008 atm-m3/mole (2.627E-003 Pa-m3/mole)
VP: 1.98E-009 mm Hg (source: MPBPVP)
WS: 0.034 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.24 (KowWin est)
Log Kaw used: -4.646 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.886
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8925
Biowin2 (Non-Linear Model) : 0.9893
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5334 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6656 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4432
Biowin6 (MITI Non-Linear Model): 0.1606
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4448
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): 1.33E-005 Pa (9.96E-008 mm Hg)
Log Koa (Koawin est ): 10.886
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.226
Octanol/air (Koa) model: 0.0189
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.891
Mackay model : 0.948
Octanol/air (Koa) model: 0.602
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 287.7542 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.763 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.731 Min
Fraction sorbed to airborne particulates (phi):
0.919 (Junge-Pankow, Mackay avg)
0.602 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.963E+004 L/kg (MCI method)
Log Koc: 4.901 (MCI method)
Koc : 2.328E+004 L/kg (Kow method)
Log Koc: 4.367 (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 = 3.785 (BCF = 6099 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3987 days (HL = 2.504 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.876 (BCF = 752.1)
Log BAF Arnot-Gobas method (upper trophic) = 3.060 (BAF = 1149)
log Kow used: 6.24 (estimated)
Volatilization from Water:
Henry LC: 5.53E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1950 hours (81.23 days)
Half-Life from Model Lake : 2.142E+004 hours (892.6 days)
Removal In Wastewater Treatment:
Total removal: 92.95 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.17 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 0.00678 0.231 1000
Water 9.38 900 1000
Soil 53.7 1.8e+003 1000
Sediment 36.9 8.1e+003 0
Persistence Time: 1.62e+003 hr