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: 66779-68-8
SMILES : CC(=O)OCCCc1cc(c(c(c1)OC)OC)OC
CHEM :
MOL FOR: C14 H20 O5
MOL WT : 268.31
------------------------------ 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) = 2.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.34E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00446 (Modified Grain method)
Subcooled liquid VP: 0.000209 mm Hg (25 deg C, Mod-Grain method)
: 0.0279 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 118.3
log Kow used: 2.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.178 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.16E-009 atm-m3/mole (5.23E-004 Pa-m3/mole)
Group Method: 2.50E-006 atm-m3/mole (2.54E-001 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: 9.967E-008 atm-m3/mole (1.010E-002 Pa-m3/mole)
VP: 3.34E-005 mm Hg (source: MPBPVP)
WS: 118 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.57 (KowWin est)
Log Kaw used: -6.676 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.246
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2444
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4972 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8524 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9046
Biowin6 (MITI Non-Linear Model): 0.9043
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9630
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): 0.0279 Pa (0.000209 mm Hg)
Log Koa (Koawin est ): 9.246
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000108
Octanol/air (Koa) model: 0.000433
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00387
Mackay model : 0.00854
Octanol/air (Koa) model: 0.0334
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 206.9309 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.620 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00621 (Junge-Pankow, Mackay avg)
0.0334 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 498.1 L/kg (MCI method)
Log Koc: 2.697 (MCI method)
Koc : 247.1 L/kg (Kow method)
Log Koc: 2.393 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec
Kb Half-Life at pH 8: 78.232 days
Kb Half-Life at pH 7: 2.142 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.365 (BCF = 23.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4273 days (HL = 0.03738 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.021 (BCF = 10.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.021 (BAF = 10.5)
log Kow used: 2.57 (estimated)
Volatilization from Water:
Henry LC: 2.5E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 385.3 hours (16.05 days)
Half-Life from Model Lake : 4340 hours (180.9 days)
Removal In Wastewater Treatment:
Total removal: 3.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.20 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0591 1.24 1000
Water 19.2 900 1000
Soil 80.2 1.8e+003 1000
Sediment 0.529 8.1e+003 0
Persistence Time: 1.01e+003 hr