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: 18887-19-9
SMILES : Cc1coc2c1C(=O)C(=O)c3c2ccc4c3CCCC4(C)C(=O)OC
CHEM :
MOL FOR: C20 H18 O5
MOL WT : 338.36
------------------------------ 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) = 5.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.82E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.42E-007 (Modified Grain method)
Subcooled liquid VP: 1.28E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.71E-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): 0.01498
log Kow used: 5.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.35859 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.88E-012 atm-m3/mole (9.00E-007 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: 5.409E-008 atm-m3/mole (5.481E-003 Pa-m3/mole)
VP: 1.82E-009 mm Hg (source: MPBPVP)
WS: 0.015 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.36 (KowWin est)
Log Kaw used: -9.440 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.800
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6860
Biowin2 (Non-Linear Model) : 0.8474
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2298 (months )
Biowin4 (Primary Survey Model) : 3.2980 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1676
Biowin6 (MITI Non-Linear Model): 0.0341
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5053
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): 1.71E-005 Pa (1.28E-007 mm Hg)
Log Koa (Koawin est ): 14.800
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.176
Octanol/air (Koa) model: 155
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.864
Mackay model : 0.934
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.5556 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.555 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.899 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 197.4 L/kg (MCI method)
Log Koc: 2.295 (MCI method)
Koc : 2321 L/kg (Kow method)
Log Koc: 3.366 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.203 (BCF = 1595 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2025 days (HL = 0.06274 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.422 (BCF = 26.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.422 (BAF = 26.43)
log Kow used: 5.36 (estimated)
Volatilization from Water:
Henry LC: 8.88E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.213E+008 hours (5.053E+006 days)
Half-Life from Model Lake : 1.323E+009 hours (5.513E+007 days)
Removal In Wastewater Treatment:
Total removal: 86.24 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.51 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 0.000488 3.11 1000
Water 12.8 1.44e+003 1000
Soil 87 2.88e+003 1000
Sediment 0.156 1.3e+004 0
Persistence Time: 2.5e+003 hr