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CAS Number: 3282-30-2
SMILES : O=C(C(C)(C)C)CL
CHEM : Propanoyl chloride, 2,2-dimethyl-
MOL FOR: C5 H9 CL1 O1
MOL WT : 120.58
------------------------------ 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) = 0.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 107.03 (Adapted Stein & Brown method)
Melting Pt (deg C): -47.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 32.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.31E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 107 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.735e+004
log Kow used: 0.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36207 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acid Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.56E-003 atm-m3/mole (1.58E+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: 2.963E-004 atm-m3/mole (3.002E+001 Pa-m3/mole)
VP: 32.4 mm Hg (source: MPBPVP)
WS: 1.74E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.89 (KowWin est)
Log Kaw used: -1.195 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.085
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5062
Biowin2 (Non-Linear Model) : 0.3949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7206 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5203 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4223
Biowin6 (MITI Non-Linear Model): 0.3780
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2631
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): 4.08E+003 Pa (30.6 mm Hg)
Log Koa (Koawin est ): 2.085
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.35E-010
Octanol/air (Koa) model: 2.99E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.66E-008
Mackay model : 5.88E-008
Octanol/air (Koa) model: 2.39E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.5912 E-12 cm3/molecule-sec
Half-Life = 6.722 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 80.664 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.27E-008 (Junge-Pankow, Mackay avg)
2.39E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.385 L/kg (MCI method)
Log Koc: 0.530 (MCI method)
Koc : 15.42 L/kg (Kow method)
Log Koc: 1.188 (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) = -1.1358 days (HL = 0.07314 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.176 (BCF = 1.5)
Log BAF Arnot-Gobas method (upper trophic) = 0.176 (BAF = 1.5)
log Kow used: 0.89 (estimated)
Volatilization from Water:
Henry LC: 0.00156 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.533 hours
Half-Life from Model Lake : 108.8 hours (4.533 days)
Removal In Wastewater Treatment:
Total removal: 39.89 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.19 percent
Total to Air: 38.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 35 161 1000
Water 53.3 900 1000
Soil 11.6 1.8e+003 1000
Sediment 0.111 8.1e+003 0
Persistence Time: 167 hr