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CAS Number: 925-21-3
SMILES : O=C(OCCCC)C=CC(=O)O
CHEM : 2-Butenedioic acid (Z)-, monobutyl ester
MOL FOR: C8 H12 O4
MOL WT : 172.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00138 (Modified Grain method)
VP (Pa, 25 deg C) : 0.185 (Modified Grain method)
Subcooled liquid VP: 0.00376 mm Hg (25 deg C, Mod-Grain method)
: 0.502 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1329
log Kow used: 2.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7312.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-009 atm-m3/mole (1.03E-004 Pa-m3/mole)
Group Method: 9.09E-011 atm-m3/mole (9.21E-006 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: 2.352E-007 atm-m3/mole (2.384E-002 Pa-m3/mole)
VP: 0.00138 mm Hg (source: MPBPVP)
WS: 1.33E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.40 (KowWin est)
Log Kaw used: -7.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.784
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0209
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6218 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4829 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8858
Biowin6 (MITI Non-Linear Model): 0.9242
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7283
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): 0.501 Pa (0.00376 mm Hg)
Log Koa (Koawin est ): 9.784
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.98E-006
Octanol/air (Koa) model: 0.00149
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000216
Mackay model : 0.000478
Octanol/air (Koa) model: 0.107
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9963 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 12.9273 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 10.699 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 9.929 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000347 (Junge-Pankow, Mackay avg)
0.107 (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 : 26.16 L/kg (Kow method)
Log Koc: 1.418 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.808E-001 L/mol-sec
Kb Half-Life at pH 8: 44.359 days
Kb Half-Life at pH 7: 1.214 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0716 days (HL = 0.08479 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.149 (BCF = 14.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.149 (BAF = 14.1)
log Kow used: 2.40 (estimated)
Volatilization from Water:
Henry LC: 9.09E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.452E+006 hours (3.522E+005 days)
Half-Life from Model Lake : 9.22E+007 hours (3.842E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.84 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.74 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 0.00299 20 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr