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CAS Number: 142-29-0
SMILES : C(=CCC1)C1
CHEM : Cyclopentene
MOL FOR: C5 H8
MOL WT : 68.12
------------------------------ 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) = 2.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 65.86 (Adapted Stein & Brown method)
Melting Pt (deg C): -93.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 380 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.07E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -135.1 deg C
BP (exp database): 44.2 deg C
VP (exp database): 3.80E+02 mm Hg (5.07E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 307.2
log Kow used: 2.47 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 535 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 322.36 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.99E-002 atm-m3/mole (5.05E+003 Pa-m3/mole)
Group Method: 3.62E-002 atm-m3/mole (3.67E+003 Pa-m3/mole)
Exper Database: 6.37E-02 atm-m3/mole (6.45E+003 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: 1.109E-001 atm-m3/mole (1.123E+004 Pa-m3/mole)
VP: 380 mm Hg (source: MPBPVP)
WS: 307 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.47 (KowWin est)
Log Kaw used: 0.416 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7151
Biowin2 (Non-Linear Model) : 0.8851
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0486 (weeks )
Biowin4 (Primary Survey Model) : 3.7495 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5810
Biowin6 (MITI Non-Linear Model): 0.7901
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3290
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7428
BioHC Half-Life (days) : 5.5309
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.07E+004 Pa (380 mm Hg)
Log Koa (Koawin est ): 2.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.92E-011
Octanol/air (Koa) model: 2.78E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.14E-009
Mackay model : 4.74E-009
Octanol/air (Koa) model: 2.22E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.7748 E-12 cm3/molecule-sec
Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.184 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
3.44E-009 (Junge-Pankow, Mackay avg)
2.22E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.99 L/kg (MCI method)
Log Koc: 1.903 (MCI method)
Koc : 139.1 L/kg (Kow method)
Log Koc: 2.143 (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 = 1.296 (BCF = 19.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4663 days (HL = 0.3417 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.404 (BCF = 25.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.404 (BAF = 25.34)
log Kow used: 2.47 (estimated)
Volatilization from Water:
Henry LC: 0.0637 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.8498 hours (50.99 min)
Half-Life from Model Lake : 78.48 hours (3.27 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.12 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 1.01 percent
Total to Air: 95.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.39 0.793 1000
Water 92.9 360 1000
Soil 5.25 720 1000
Sediment 0.471 3.24e+003 0
Persistence Time: 66.3 hr