SMILES : O=C(OCCCC)C(O)C
CHEM : Propanoic acid, 2-hydroxy-, butyl ester
CAS NUM: 000138-22-7
MOL FOR: C7 H14 O3
MOL WT : 146.19
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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): 0.17 (Mean VP of Antoine & Grain methods)
MP (exp database): -28 deg C
BP (exp database): 186 deg C
VP (exp database): 4.00E-01 mm Hg at 20 deg C
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 (Exper. database match) = 4e+004 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64416 mg/L
Wat Sol (Exper. database match) = 40000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.49E-005 atm-m3/mole
Group Method: Incomplete
Exper Database: 1.92E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.172E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.80 (KowWin est)
Log Kaw used: -4.105 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.905
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1193
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4746 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2643 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8805
Biowin6 (MITI Non-Linear Model): 0.9518
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5759
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): 53.3 Pa (0.4 mm Hg)
Log Koa (Koawin est ): 4.905
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.62E-008
Octanol/air (Koa) model: 1.97E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.03E-006
Mackay model : 4.5E-006
Octanol/air (Koa) model: 1.58E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.9794 E-12 cm3/molecule-sec
Half-Life = 1.532 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.390 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.27E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 9.482E-001 L/mol-sec
Kb Half-Life at pH 8: 8.460 days
Kb Half-Life at pH 7: 84.602 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.80 (estimated)
Volatilization from Water:
Henry LC: 1.92E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 369.9 hours (15.41 days)
Half-Life from Model Lake : 4137 hours (172.4 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.63 36.8 1000
Water 40 208 1000
Soil 55.3 416 1000
Sediment 0.0731 1.87e+003 0
Persistence Time: 251 hr