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CAS Number: 627-20-3
SMILES : C(=CC)CC
CHEM : 2-Pentene, (Z)-
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