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CAS Number: 126-99-8
SMILES : C(C=C)(=C)CL
CHEM : 1,3-Butadiene, 2-chloro-
MOL FOR: C4 H5 CL1
MOL WT : 88.54
------------------------------ 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) = 2.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 48.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -105.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 215 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.86E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -130 deg C
BP (exp database): 59.4 deg C
VP (exp database): 2.16E+02 mm Hg (2.88E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 874.9
log Kow used: 2.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 836.92 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.61E-002 atm-m3/mole (5.68E+003 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: 2.863E-002 atm-m3/mole (2.901E+003 Pa-m3/mole)
VP: 215 mm Hg (source: MPBPVP)
WS: 875 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.53 (KowWin est)
Log Kaw used: 0.361 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.169
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5940
Biowin2 (Non-Linear Model) : 0.4747
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8303 (weeks )
Biowin4 (Primary Survey Model) : 3.6194 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4808
Biowin6 (MITI Non-Linear Model): 0.3712
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4538
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): 2.88E+004 Pa (216 mm Hg)
Log Koa (Koawin est ): 2.169
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-010
Octanol/air (Koa) model: 3.62E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.76E-009
Mackay model : 8.33E-009
Octanol/air (Koa) model: 2.9E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.0500 E-12 cm3/molecule-sec
Half-Life = 0.485 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.821 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.115830 E-17 cm3/molecule-sec
Half-Life = 9.894 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
6.05E-009 (Junge-Pankow, Mackay avg)
2.9E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.7 L/kg (MCI method)
Log Koc: 1.783 (MCI method)
Koc : 156.8 L/kg (Kow method)
Log Koc: 2.195 (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 = 1.333 (BCF = 21.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1330 days (HL = 0.7362 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.507 (BCF = 32.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.507 (BAF = 32.1)
log Kow used: 2.53 (estimated)
Volatilization from Water:
Henry LC: 0.0561 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 0.97 hours (58.20 min)
Half-Life from Model Lake : 89.48 hours (3.728 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.62 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 1.13 percent
Total to Air: 94.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 14.8 11.1 1000
Water 80.7 360 1000
Soil 4.19 720 1000
Sediment 0.348 3.24e+003 0
Persistence Time: 76.4 hr