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: 542-40-5
SMILES : OC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O
CHEM :
MOL FOR: C24 H28 O4
MOL WT : 380.49
------------------------------ 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) = 7.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 542.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.75E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.33E-009 (Modified Grain method)
Subcooled liquid VP: 2.34E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.12E-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): 0.005225
log Kow used: 7.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.081454 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.27E-011 atm-m3/mole (5.34E-006 Pa-m3/mole)
Group Method: 6.43E-017 atm-m3/mole (6.52E-012 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.677E-009 atm-m3/mole (1.699E-004 Pa-m3/mole)
VP: 1.75E-011 mm Hg (source: MPBPVP)
WS: 0.00522 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.36 (KowWin est)
Log Kaw used: -8.667 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.027
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7118
Biowin2 (Non-Linear Model) : 0.2482
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0876 (weeks )
Biowin4 (Primary Survey Model) : 4.0699 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0308
Biowin6 (MITI Non-Linear Model): 0.0033
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1380
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): 3.12E-007 Pa (2.34E-009 mm Hg)
Log Koa (Koawin est ): 16.027
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.62
Octanol/air (Koa) model: 2.61E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 486.7130 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 488.9741 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 15.823 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 15.750 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.147499 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.234999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 78.035 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 77.713 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.19E+005 L/kg (MCI method)
Log Koc: 5.857 (MCI method)
Koc : 1.686E+004 L/kg (Kow method)
Log Koc: 4.227 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.8734 days (HL = 747.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.829 (BCF = 6745)
Log BAF Arnot-Gobas method (upper trophic) = 7.041 (BAF = 1.1e+007)
log Kow used: 7.36 (estimated)
Volatilization from Water:
Henry LC: 6.43E-017 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.776E+013 hours (7.401E+011 days)
Half-Life from Model Lake : 1.938E+014 hours (8.073E+012 days)
Removal In Wastewater Treatment:
Total removal: 93.95 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.17 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 3.83e-007 0.375 1000
Water 6.41 360 1000
Soil 51.4 720 1000
Sediment 42.2 3.24e+003 0
Persistence Time: 1.28e+003 hr