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 Num: 021188-58-9
SMILES : O=C(OC)CC(O)CCC
CHEM : Hexanoic acid, 3-hydroxy-, methyl ester
MOL FOR: C7 H14 O3
MOL WT : 146.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 207.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0478 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.37 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.298e+004
log Kow used: 0.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64416 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-008 atm-m3/mole (2.02E-003 Pa-m3/mole)
Group Method: 8.88E-009 atm-m3/mole (9.00E-004 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: 1.735E-007 atm-m3/mole (1.758E-002 Pa-m3/mole)
VP: 0.0478 mm Hg (source: MPBPVP)
WS: 5.3E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.80 (KowWin est)
Log Kaw used: -6.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.890
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0109
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1763 (weeks )
Biowin4 (Primary Survey Model) : 3.9952 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8805
Biowin6 (MITI Non-Linear Model): 0.9518
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8937
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): 5.75 Pa (0.0431 mm Hg)
Log Koa (Koawin est ): 6.890
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.22E-007
Octanol/air (Koa) model: 1.91E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.89E-005
Mackay model : 4.18E-005
Octanol/air (Koa) model: 0.000152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.7155 E-12 cm3/molecule-sec
Half-Life = 0.780 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.358 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.03E-005 (Junge-Pankow, Mackay avg)
0.000152 (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 : 7.773 L/kg (Kow method)
Log Koc: 0.891 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec
Kb Half-Life at pH 8: 74.282 days
Kb Half-Life at pH 7: 2.034 years
(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) = -2.1169 days (HL = 0.007641 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.018 (BCF = 1.043)
Log BAF Arnot-Gobas method (upper trophic) = 0.018 (BAF = 1.043)
log Kow used: 0.80 (estimated)
Volatilization from Water:
Henry LC: 8.88E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.972E+004 hours (3322 days)
Half-Life from Model Lake : 8.698E+005 hours (3.624E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.172 18.7 1000
Water 31.3 360 1000
Soil 68.4 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 604 hr