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CAS Number: 79-07-2
SMILES : O=C(N)CCL
CHEM : Acetamide, 2-chloro-
MOL FOR: C2 H4 CL1 N1 O1
MOL WT : 93.51
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -0.58
Log Kow (Exper. database match) = -0.53
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 230.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0106 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41 (Modified Grain method)
MP (exp database): 121 deg C
BP (exp database): 225 deg C
Subcooled liquid VP: 0.0949 mm Hg (25 deg C, Mod-Grain method)
: 12.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.457e+005
log Kow used: -0.53 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 9e+004 mg/L (24 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2069e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Haloacetamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.94E-009 atm-m3/mole (3.99E-004 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: 3.773E-009 atm-m3/mole (3.823E-004 Pa-m3/mole)
VP: 0.0106 mm Hg (source: MPBPVP)
WS: 3.46E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.53 (exp database)
Log Kaw used: -6.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.263
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8018
Biowin2 (Non-Linear Model) : 0.9255
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7651 (weeks )
Biowin4 (Primary Survey Model) : 3.8176 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6111
Biowin6 (MITI Non-Linear Model): 0.6230
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2795
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): 12.7 Pa (0.0949 mm Hg)
Log Koa (Koawin est ): 6.263
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E-007
Octanol/air (Koa) model: 4.5E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.56E-006
Mackay model : 1.9E-005
Octanol/air (Koa) model: 3.6E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2662 E-12 cm3/molecule-sec
Half-Life = 4.720 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 56.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.38E-005 (Junge-Pankow, Mackay avg)
3.6E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.694 L/kg (MCI method)
Log Koc: 0.755 (MCI method)
Koc : 4.248 L/kg (Kow method)
Log Koc: 0.628 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1500 days (HL = 0.007079 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9)
log Kow used: -0.53 (expkow database)
Volatilization from Water:
Henry LC: 3.94E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.437E+005 hours (5987 days)
Half-Life from Model Lake : 1.568E+006 hours (6.532E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0857 113 1000
Water 33.4 360 1000
Soil 66.4 720 1000
Sediment 0.0692 3.24e+003 0
Persistence Time: 613 hr