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CAS Number: 925-57-5
SMILES : OCCCC(=O)OC
CHEM : Methyl-4-hydroxybutyrate
MOL FOR: C5 H10 O3
MOL WT : 118.13
------------------------------ 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) = -0.11
Log Kow (Exper. database match) = -0.06
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 185.61 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.174 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.712e+005
log Kow used: -0.06 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6834e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-008 atm-m3/mole (1.14E-003 Pa-m3/mole)
Group Method: 2.68E-009 atm-m3/mole (2.72E-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: 7.286E-008 atm-m3/mole (7.383E-003 Pa-m3/mole)
VP: 0.174 mm Hg (source: MPBPVP)
WS: 3.71E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.06 (exp database)
Log Kaw used: -6.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.275
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0242
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2383 (weeks )
Biowin4 (Primary Survey Model) : 4.0357 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0142
Biowin6 (MITI Non-Linear Model): 0.9796
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1391
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): 20.7 Pa (0.155 mm Hg)
Log Koa (Koawin est ): 6.275
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E-007
Octanol/air (Koa) model: 4.62E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.24E-006
Mackay model : 1.16E-005
Octanol/air (Koa) model: 3.7E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.1477 E-12 cm3/molecule-sec
Half-Life = 1.740 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.878 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.43E-006 (Junge-Pankow, Mackay avg)
3.7E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 2.599 L/kg (Kow method)
Log Koc: 0.415 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec
Kb Half-Life at pH 8: 120.916 days
Kb Half-Life at pH 7: 3.310 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) = -2.3629 days (HL = 0.004336 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9098)
Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9098)
log Kow used: -0.06 (expkow database)
Volatilization from Water:
Henry LC: 2.68E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.374E+005 hours (9893 days)
Half-Life from Model Lake : 2.59E+006 hours (1.079E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 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 0.0614 41.8 1000
Water 37.9 360 1000
Soil 62 720 1000
Sediment 0.0709 3.24e+003 0
Persistence Time: 581 hr