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: 97915-46-3
SMILES : CC1=C2CCC(=C)C2=C3C(=C(C(=O)O3)C(=O))C=C1
CHEM :
MOL FOR: C15 H12 O3
MOL WT : 240.26
------------------------------ 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) = 1.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 392.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.46E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000113 (Modified Grain method)
Subcooled liquid VP: 1.28E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00171 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 852.8
log Kow used: 1.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 370.42 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Aldehydes
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.05E-007 atm-m3/mole (3.09E-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: 3.136E-010 atm-m3/mole (3.178E-005 Pa-m3/mole)
VP: 8.46E-007 mm Hg (source: MPBPVP)
WS: 853 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.75 (KowWin est)
Log Kaw used: -4.904 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.654
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0920
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8308 (weeks )
Biowin4 (Primary Survey Model) : 3.9267 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8171
Biowin6 (MITI Non-Linear Model): 0.7999
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5168
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): 0.00171 Pa (1.28E-005 mm Hg)
Log Koa (Koawin est ): 6.654
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00176
Octanol/air (Koa) model: 1.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0597
Mackay model : 0.123
Octanol/air (Koa) model: 8.85E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 375.4645 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.511 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.515499 E-17 cm3/molecule-sec
Half-Life = 0.029 Days (at 7E11 mol/cm3)
Half-Life = 41.762 Min
Fraction sorbed to airborne particulates (phi):
0.0915 (Junge-Pankow, Mackay avg)
8.85E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 157.4 L/kg (MCI method)
Log Koc: 2.197 (MCI method)
Koc : 39.65 L/kg (Kow method)
Log Koc: 1.598 (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 = 0.823 (BCF = 6.658 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6479 days (HL = 0.225 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.782 (BCF = 6.047)
Log BAF Arnot-Gobas method (upper trophic) = 0.782 (BAF = 6.047)
log Kow used: 1.75 (estimated)
Volatilization from Water:
Henry LC: 3.05E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2977 hours (124 days)
Half-Life from Model Lake : 3.261E+004 hours (1359 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.98 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0373 0.345 1000
Water 27.1 360 1000
Soil 72.7 720 1000
Sediment 0.217 3.24e+003 0
Persistence Time: 445 hr