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CAS Number: 683-72-7
SMILES : O=C(N)C(CL)CL
CHEM : Acetamide, 2,2-dichloro-
MOL FOR: C2 H3 CL2 N1 O1
MOL WT : 127.96
------------------------------ 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) = -0.09
Log Kow (Exper. database match) = 0.19
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0114 (Modified Grain method)
VP (Pa, 25 deg C) : 1.52 (Modified Grain method)
MP (exp database): 99.4 deg C
BP (exp database): 234 deg C
Subcooled liquid VP: 0.0602 mm Hg (25 deg C, Mod-Grain method)
: 8.03 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.446e+004
log Kow used: 0.19 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7.1e+004 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.47e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Haloacetamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-009 atm-m3/mole (1.41E-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: 2.978E-008 atm-m3/mole (3.017E-003 Pa-m3/mole)
VP: 0.0114 mm Hg (source: MPBPVP)
WS: 6.45E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.19 (exp database)
Log Kaw used: -7.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.435
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6740
Biowin2 (Non-Linear Model) : 0.5442
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5158 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6673 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4096
Biowin6 (MITI Non-Linear Model): 0.1597
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0730
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): 8.03 Pa (0.0602 mm Hg)
Log Koa (Koawin est ): 7.435
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.74E-007
Octanol/air (Koa) model: 6.68E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-005
Mackay model : 2.99E-005
Octanol/air (Koa) model: 0.000534
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2101 E-12 cm3/molecule-sec
Half-Life = 4.840 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 58.075 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.17E-005 (Junge-Pankow, Mackay avg)
0.000534 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.907 L/kg (MCI method)
Log Koc: 0.950 (MCI method)
Koc : 10.63 L/kg (Kow method)
Log Koc: 1.026 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8717 days (HL = 0.01344 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.022 (BCF = 0.9504)
Log BAF Arnot-Gobas method (upper trophic) = -0.022 (BAF = 0.9504)
log Kow used: 0.19 (expkow database)
Volatilization from Water:
Henry LC: 1.39E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.765E+005 hours (1.985E+004 days)
Half-Life from Model Lake : 5.198E+006 hours (2.166E+005 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 0.0167 116 1000
Water 35.9 900 1000
Soil 64 1.8e+003 1000
Sediment 0.0839 8.1e+003 0
Persistence Time: 1.13e+003 hr