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CAS Number: 4195-88-4
SMILES : O=C(CCOC)OCCCC
CHEM : Propanoic acid, 3-methoxy-, butyl ester
MOL FOR: C8 H16 O3
MOL WT : 160.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.547 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 72.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3103
log Kow used: 1.57 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 9800 mg/L ( deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9476.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.38E-006 atm-m3/mole (6.46E-001 Pa-m3/mole)
Group Method: 7.05E-007 atm-m3/mole (7.15E-002 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: 3.716E-005 atm-m3/mole (3.765E+000 Pa-m3/mole)
VP: 0.547 mm Hg (source: MPBPVP)
WS: 3.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.57 (KowWin est)
Log Kaw used: -3.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.154
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6065
Biowin2 (Non-Linear Model) : 0.9619
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2750 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1049 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8286
Biowin6 (MITI Non-Linear Model): 0.9188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4038
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): 66.4 Pa (0.498 mm Hg)
Log Koa (Koawin est ): 5.154
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.52E-008
Octanol/air (Koa) model: 3.5E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.63E-006
Mackay model : 3.61E-006
Octanol/air (Koa) model: 2.8E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.4181 E-12 cm3/molecule-sec
Half-Life = 0.797 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.566 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.62E-006 (Junge-Pankow, Mackay avg)
2.8E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.79 L/kg (MCI method)
Log Koc: 1.198 (MCI method)
Koc : 43.38 L/kg (Kow method)
Log Koc: 1.637 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.621E-002 L/mol-sec
Kb Half-Life at pH 8: 121.166 days
Kb Half-Life at pH 7: 3.317 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.704 (BCF = 5.061 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6033 days (HL = 0.02493 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.410 (BCF = 2.573)
Log BAF Arnot-Gobas method (upper trophic) = 0.410 (BAF = 2.573)
log Kow used: 1.57 (estimated)
Volatilization from Water:
Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1052 hours (43.85 days)
Half-Life from Model Lake : 1.159E+004 hours (482.8 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.55 19.1 1000
Water 34.4 208 1000
Soil 63 416 1000
Sediment 0.0797 1.87e+003 0
Persistence Time: 269 hr