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: 182191-87-3
SMILES : CC12C3CCC1(C4C(C(C2(OC3)O)OC4(=O))C=C)O
CHEM :
MOL FOR: C14 H18 O5
MOL WT : 266.30
------------------------------ 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) = 0.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 396.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.78E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.37E-007 (Modified Grain method)
Subcooled liquid VP: 9.87E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.32E-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): 9434
log Kow used: 0.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17771 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-013 atm-m3/mole (1.68E-008 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: 1.775E-013 atm-m3/mole (1.799E-008 Pa-m3/mole)
VP: 4.78E-009 mm Hg (source: MPBPVP)
WS: 9.43E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.36 (KowWin est)
Log Kaw used: -11.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.531
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1042
Biowin2 (Non-Linear Model) : 0.0050
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1059 (months )
Biowin4 (Primary Survey Model) : 3.2224 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5959
Biowin6 (MITI Non-Linear Model): 0.2093
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7544
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): 1.32E-005 Pa (9.87E-008 mm Hg)
Log Koa (Koawin est ): 11.531
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.228
Octanol/air (Koa) model: 0.0834
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.892
Mackay model : 0.948
Octanol/air (Koa) model: 0.87
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.3678 E-12 cm3/molecule-sec
Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.499 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.92 (Junge-Pankow, Mackay avg)
0.87 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.397 L/kg (Kow method)
Log Koc: 0.145 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0445 days (HL = 0.009026 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.019 (BCF = 0.957)
Log BAF Arnot-Gobas method (upper trophic) = -0.019 (BAF = 0.957)
log Kow used: 0.36 (estimated)
Volatilization from Water:
Henry LC: 1.65E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.79E+009 hours (2.413E+008 days)
Half-Life from Model Lake : 6.317E+010 hours (2.632E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.73e-005 4.1 1000
Water 37 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 0.0896 1.3e+004 0
Persistence Time: 1.43e+003 hr