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CAS Number: 826-18-6
SMILES : c(ccc1C=CCCC)cc1
CHEM : BENZENE, 1-PENTENYL-
MOL FOR: C11 H14
MOL WT : 146.23
------------------------------ 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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 216.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.153 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.4 (Mean VP of Antoine & Grain methods)
BP (exp database): 217 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.1
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.762 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.63E-003 atm-m3/mole (7.73E+002 Pa-m3/mole)
Group Method: 6.58E-003 atm-m3/mole (6.67E+002 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: 1.722E-003 atm-m3/mole (1.744E+002 Pa-m3/mole)
VP: 0.153 mm Hg (source: MPBPVP)
WS: 17.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -0.506 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.796
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9144
Biowin2 (Non-Linear Model) : 0.9898
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1964 (weeks )
Biowin4 (Primary Survey Model) : 3.9107 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4298
Biowin6 (MITI Non-Linear Model): 0.4601
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0847
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6384
BioHC Half-Life (days) : 4.3488
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 18.9 Pa (0.142 mm Hg)
Log Koa (Koawin est ): 4.796
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-007
Octanol/air (Koa) model: 1.53E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.72E-006
Mackay model : 1.27E-005
Octanol/air (Koa) model: 1.23E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.6981 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.2981 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
9.2E-006 (Junge-Pankow, Mackay avg)
1.23E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2700 L/kg (MCI method)
Log Koc: 3.431 (MCI method)
Koc : 5283 L/kg (Kow method)
Log Koc: 3.723 (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 = 2.497 (BCF = 314.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2326 days (HL = 1.708 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.724 (BCF = 529.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.725 (BAF = 530.7)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 0.00658 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.342 hours
Half-Life from Model Lake : 116 hours (4.835 days)
Removal In Wastewater Treatment:
Total removal: 80.20 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 32.62 percent
Total to Air: 47.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.541 2.06 1000
Water 20.1 360 1000
Soil 77.6 720 1000
Sediment 1.73 3.24e+003 0
Persistence Time: 311 hr