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CAS Number: 109-61-5
SMILES : O=C(OCCC)CL
CHEM : Carbonochloridic acid, propyl ester
MOL FOR: C4 H7 CL1 O2
MOL WT : 122.55
------------------------------ 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) = 1.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 114.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 19.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.58E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 115.2 deg C
VP (exp database): 2.00E+01 mm Hg (2.67E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.089e+004
log Kow used: 1.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17013 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acid Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.15E-003 atm-m3/mole (4.20E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.858E-004 atm-m3/mole (2.896E+001 Pa-m3/mole)
VP: 19.3 mm Hg (source: MPBPVP)
WS: 1.09E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.12 (KowWin est)
Log Kaw used: -0.770 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.890
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6892
Biowin2 (Non-Linear Model) : 0.7805
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9283 (weeks )
Biowin4 (Primary Survey Model) : 3.6709 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4468
Biowin6 (MITI Non-Linear Model): 0.4666
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8085
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.67E+003 Pa (20 mm Hg)
Log Koa (Koawin est ): 1.890
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-009
Octanol/air (Koa) model: 1.91E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.06E-008
Mackay model : 9E-008
Octanol/air (Koa) model: 1.52E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.1542 E-12 cm3/molecule-sec
Half-Life = 3.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 40.692 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.53E-008 (Junge-Pankow, Mackay avg)
1.52E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.01 L/kg (MCI method)
Log Koc: 0.700 (MCI method)
Koc : 20.67 L/kg (Kow method)
Log Koc: 1.315 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.405 (BCF = 2.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2142 days (HL = 0.06107 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.268 (BCF = 1.853)
Log BAF Arnot-Gobas method (upper trophic) = 0.268 (BAF = 1.853)
log Kow used: 1.12 (estimated)
Volatilization from Water:
Henry LC: 0.00415 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.286 hours
Half-Life from Model Lake : 106.9 hours (4.452 days)
Removal In Wastewater Treatment:
Total removal: 62.54 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 0.86 percent
Total to Air: 61.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 37.3 81.4 1000
Water 55.2 360 1000
Soil 7.39 720 1000
Sediment 0.113 3.24e+003 0
Persistence Time: 116 hr