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CAS Number: 646-04-8

SMILES : C(=CC)CC

CHEM : 2-Pentene, (E)-

MOL FOR: C5 H10

MOL WT : 70.14

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.58

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 53.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -107.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 507 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.76E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -140.2 deg C

BP (exp database): 36.3 deg C

VP (exp database): 5.06E+02 mm Hg (6.75E+004 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 245.1

log Kow used: 2.58 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 203 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 203 mg/L (25 deg C)

Exper. Ref: MACKAY,D & SHIU,WY (1981)

Water Sol (Exper. database match) = 203 mg/L (25 deg C)

Exper. Ref: YAWS,CL ET AL. (1990)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 215.75 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.19E-001 atm-m3/mole (3.23E+004 Pa-m3/mole)

Group Method: 2.62E-001 atm-m3/mole (2.66E+004 Pa-m3/mole)

Exper Database: 2.40E-01 atm-m3/mole (2.43E+004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.909E-001 atm-m3/mole (1.934E+004 Pa-m3/mole)

VP: 507 mm Hg (source: MPBPVP)

WS: 245 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.58 (KowWin est)

Log Kaw used: 0.992 (exp database)

Log Koa (KOAWIN v1.10 estimate): 1.588

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8226

Biowin2 (Non-Linear Model) : 0.9793

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3425 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0156 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5661

Biowin6 (MITI Non-Linear Model): 0.7362

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2382

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.3491

BioHC Half-Life (days) : 2.2342

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 6.75E+004 Pa (506 mm Hg)

Log Koa (Koawin est ): 1.588

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.45E-011

Octanol/air (Koa) model: 9.51E-012

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.61E-009

Mackay model : 3.56E-009

Octanol/air (Koa) model: 7.6E-010

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.6373 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 65.2373 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.227 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.967 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.58E-009 (Junge-Pankow, Mackay avg)

7.6E-010 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 72.17 L/kg (MCI method)

Log Koc: 1.858 (MCI method)

Koc : 173.3 L/kg (Kow method)

Log Koc: 2.239 (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 = 1.371 (BCF = 23.47 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1772 days (HL = 0.665 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.549 (BCF = 35.44)

Log BAF Arnot-Gobas method (upper trophic) = 1.549 (BAF = 35.44)

log Kow used: 2.58 (estimated)

Volatilization from Water:

Henry LC: 0.24 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 0.8567 hours (51.40 min)

Half-Life from Model Lake : 79.57 hours (3.315 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 98.94 percent

Total biodegradation: 0.02 percent

Total sludge adsorption: 1.15 percent

Total to Air: 97.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.56 0.711 1000

Water 95.4 208 1000

Soil 2.64 416 1000

Sediment 0.401 1.87e+003 0

Persistence Time: 51.2 hr

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