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CAS Number: 3153-37-5
SMILES : O=C(OC)CCCCL
CHEM : Butanoic acid, 4-chloro-, methyl ester
MOL FOR: C5 H9 CL1 O2
MOL WT : 136.58
------------------------------ 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) = 1.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 163.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -36.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 164 (Mean VP of Antoine & Grain methods)
BP (exp database): 175 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3654
log Kow used: 1.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5505.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-004 atm-m3/mole (1.10E+001 Pa-m3/mole)
Group Method: 4.99E-006 atm-m3/mole (5.06E-001 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: 6.049E-005 atm-m3/mole (6.130E+000 Pa-m3/mole)
VP: 1.23 mm Hg (source: MPBPVP)
WS: 3.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.61 (KowWin est)
Log Kaw used: -2.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.961
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7453
Biowin2 (Non-Linear Model) : 0.9643
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8644 (weeks )
Biowin4 (Primary Survey Model) : 3.7790 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7993
Biowin6 (MITI Non-Linear Model): 0.8452
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9917
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): 149 Pa (1.12 mm Hg)
Log Koa (Koawin est ): 3.961
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E-008
Octanol/air (Koa) model: 2.24E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.26E-007
Mackay model : 1.61E-006
Octanol/air (Koa) model: 1.8E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.4239 E-12 cm3/molecule-sec
Half-Life = 7.512 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 90.144 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.17E-006 (Junge-Pankow, Mackay avg)
1.8E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.41 L/kg (MCI method)
Log Koc: 1.288 (MCI method)
Koc : 56.24 L/kg (Kow method)
Log Koc: 1.750 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.234E-002 L/mol-sec
Kb Half-Life at pH 8: 86.872 days
Kb Half-Life at pH 7: 2.378 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.729 (BCF = 5.356 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4748 days (HL = 0.03351 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.479 (BCF = 3.016)
Log BAF Arnot-Gobas method (upper trophic) = 0.479 (BAF = 3.016)
log Kow used: 1.61 (estimated)
Volatilization from Water:
Henry LC: 4.99E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 138.3 hours (5.763 days)
Half-Life from Model Lake : 1607 hours (66.95 days)
Removal In Wastewater Treatment:
Total removal: 2.29 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 0.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.82 180 1000
Water 34.3 360 1000
Soil 59.8 720 1000
Sediment 0.0908 3.24e+003 0
Persistence Time: 419 hr