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: 57710-57-3
SMILES : O=C(O)C1=CC3C(C(=O)OC1)C2(OC2)CCC3C(C)C
CHEM :
MOL FOR: C15 H20 O5
MOL WT : 280.32
------------------------------ 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) = 1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 425.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.6E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-005 (Modified Grain method)
Subcooled liquid VP: 2.02E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00027 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2192
log Kow used: 1.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 422.02 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Epoxides, mono acid subst-acid
Vinyl/Allyl Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.89E-012 atm-m3/mole (3.95E-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: 1.279E-011 atm-m3/mole (1.296E-006 Pa-m3/mole)
VP: 7.6E-008 mm Hg (source: MPBPVP)
WS: 2.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.47 (KowWin est)
Log Kaw used: -9.799 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.269
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3297
Biowin2 (Non-Linear Model) : 0.1975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8637 (weeks )
Biowin4 (Primary Survey Model) : 3.8946 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5447
Biowin6 (MITI Non-Linear Model): 0.2370
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1570
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): 0.000269 Pa (2.02E-006 mm Hg)
Log Koa (Koawin est ): 11.269
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0111
Octanol/air (Koa) model: 0.0456
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.287
Mackay model : 0.471
Octanol/air (Koa) model: 0.785
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.1170 E-12 cm3/molecule-sec
Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.561 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.379 (Junge-Pankow, Mackay avg)
0.785 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.64 L/kg (MCI method)
Log Koc: 1.730 (MCI method)
Koc : 6.496 L/kg (Kow method)
Log Koc: 0.813 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 7.966E-002 L/mol-sec
Ka Half-Life at pH 7: 2.757 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0371 days (HL = 0.09181 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.510 (BCF = 3.237)
Log BAF Arnot-Gobas method (upper trophic) = 0.510 (BAF = 3.237)
log Kow used: 1.47 (estimated)
Volatilization from Water:
Henry LC: 3.89E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.52E+008 hours (1.05E+007 days)
Half-Life from Model Lake : 2.749E+009 hours (1.145E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.000111 2.15 1000
Water 21.6 360 1000
Soil 78.3 720 1000
Sediment 0.0871 3.24e+003 0
Persistence Time: 722 hr