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: 1587-15-1
SMILES : O=C(OC)CC(O)C(=O)OC
CHEM : BUTANEDIOIC ACID, HYDROXY-, DIMETHYL ESTER
MOL FOR: C6 H10 O5
MOL WT : 162.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -1.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0599 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.99 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.64E-008 atm-m3/mole (8.76E-003 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: 1.278E-008 atm-m3/mole (1.295E-003 Pa-m3/mole)
VP: 0.0599 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.13 (KowWin est)
Log Kaw used: -5.452 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.322
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1774
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2812 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2012 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0779
Biowin6 (MITI Non-Linear Model): 0.9839
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0135
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): 7.19 Pa (0.0539 mm Hg)
Log Koa (Koawin est ): 4.322
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-007
Octanol/air (Koa) model: 5.15E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.51E-005
Mackay model : 3.34E-005
Octanol/air (Koa) model: 4.12E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.5204 E-12 cm3/molecule-sec
Half-Life = 3.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 36.460 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.42E-005 (Junge-Pankow, Mackay avg)
4.12E-007 (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 : 0.572 L/kg (Kow method)
Log Koc: -0.243 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.795E-001 L/mol-sec
Kb Half-Life at pH 8: 11.806 days
Kb Half-Life at pH 7: 118.062 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.5607 days (HL = 0.000275 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8944)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8944)
log Kow used: -1.13 (estimated)
Volatilization from Water:
Henry LC: 8.64E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8630 hours (359.6 days)
Half-Life from Model Lake : 9.425E+004 hours (3927 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.97 72.9 1000
Water 30.5 208 1000
Soil 67.5 416 1000
Sediment 0.0642 1.87e+003 0
Persistence Time: 354 hr