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CAS Number: 542-92-7
SMILES : C(=CC=C1)C1
CHEM : 1,3-Cyclopentadiene
MOL FOR: C5 H6
MOL WT : 66.10
------------------------------ 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) = 2.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 69.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -91.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 427 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.7E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -85 deg C
BP (exp database): 41 deg C
VP (exp database): 4.35E+02 mm Hg (5.80E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 470.6
log Kow used: 2.25 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1800 mg/L (25 deg C)
Exper. Ref: AMOORE,JE & HAUTALA,E (1983)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1906.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.36E-002 atm-m3/mole (6.44E+003 Pa-m3/mole)
Group Method: 7.92E-003 atm-m3/mole (8.02E+002 Pa-m3/mole)
Exper Database: 2.10E-02 atm-m3/mole (2.13E+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: 7.892E-002 atm-m3/mole (7.996E+003 Pa-m3/mole)
VP: 427 mm Hg (source: MPBPVP)
WS: 471 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.25 (KowWin est)
Log Kaw used: -0.066 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.316
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7161
Biowin2 (Non-Linear Model) : 0.8880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0531 (weeks )
Biowin4 (Primary Survey Model) : 3.7524 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5600
Biowin6 (MITI Non-Linear Model): 0.7247
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4220
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5520
BioHC Half-Life (days) : 3.5643
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.8E+004 Pa (435 mm Hg)
Log Koa (Koawin est ): 2.316
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.17E-011
Octanol/air (Koa) model: 5.08E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.87E-009
Mackay model : 4.14E-009
Octanol/air (Koa) model: 4.07E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 142.5978 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.900 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3E-009 (Junge-Pankow, Mackay avg)
4.07E-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 : 89.61 L/kg (Kow method)
Log Koc: 1.952 (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 = 1.155 (BCF = 14.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5220 days (HL = 0.3006 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.217 (BCF = 16.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.217 (BAF = 16.48)
log Kow used: 2.25 (estimated)
Volatilization from Water:
Henry LC: 0.021 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.8523 hours (51.14 min)
Half-Life from Model Lake : 77.47 hours (3.228 days)
Removal In Wastewater Treatment:
Total removal: 89.14 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 0.86 percent
Total to Air: 88.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.937 0.582 1000
Water 86.1 360 1000
Soil 12.6 720 1000
Sediment 0.437 3.24e+003 0
Persistence Time: 72 hr