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: 6178-44-5
SMILES : CCOC(=O)c1cc(c(c(c1)OC)OC)OC
CHEM :
MOL FOR: C12 H16 O5
MOL WT : 240.26
------------------------------ 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) = 1.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000202 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0269 (Modified Grain method)
Subcooled liquid VP: 0.00083 mm Hg (25 deg C, Mod-Grain method)
: 0.111 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 732
log Kow used: 1.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 186.53 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.54E-009 atm-m3/mole (9.67E-004 Pa-m3/mole)
Group Method: 1.31E-005 atm-m3/mole (1.33E+000 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: 8.724E-008 atm-m3/mole (8.839E-003 Pa-m3/mole)
VP: 0.000202 mm Hg (source: MPBPVP)
WS: 732 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.83 (KowWin est)
Log Kaw used: -6.409 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.239
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2031
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6341 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9614 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9943
Biowin6 (MITI Non-Linear Model): 0.9400
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0588
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): 0.111 Pa (0.00083 mm Hg)
Log Koa (Koawin est ): 8.239
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.71E-005
Octanol/air (Koa) model: 4.26E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000978
Mackay model : 0.00216
Octanol/air (Koa) model: 0.00339
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.5144 E-12 cm3/molecule-sec
Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.541 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00157 (Junge-Pankow, Mackay avg)
0.00339 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 160.2 L/kg (MCI method)
Log Koc: 2.205 (MCI method)
Koc : 96.29 L/kg (Kow method)
Log Koc: 1.984 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.265E-001 L/mol-sec
Kb Half-Life at pH 8: 63.428 days
Kb Half-Life at pH 7: 1.737 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.875 (BCF = 7.493 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4497 days (HL = 0.03551 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.625 (BCF = 4.212)
Log BAF Arnot-Gobas method (upper trophic) = 0.625 (BAF = 4.212)
log Kow used: 1.83 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 70.86 hours (2.952 days)
Half-Life from Model Lake : 903 hours (37.62 days)
Removal In Wastewater Treatment:
Total removal: 2.83 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 percent
Total to Air: 0.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.28 5.08 1000
Water 21.8 900 1000
Soil 77.7 1.8e+003 1000
Sediment 0.212 8.1e+003 0
Persistence Time: 914 hr