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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

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