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CAS Number: 74421-05-9
SMILES : CCC=C(C)C=C(C)C
CHEM :
MOL FOR: C9 H16
MOL WT : 124.23
------------------------------ 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) = 4.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 144.26 (Adapted Stein & Brown method)
Melting Pt (deg C): -74.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.69 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.16E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 138 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.507
log Kow used: 4.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 115.59 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.24E-001 atm-m3/mole (6.32E+004 Pa-m3/mole)
Group Method: 1.47E-001 atm-m3/mole (1.49E+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: 3.152E-001 atm-m3/mole (3.193E+004 Pa-m3/mole)
VP: 8.69 mm Hg (source: MPBPVP)
WS: 4.51 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.44 (KowWin est)
Log Kaw used: 1.407 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.033
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6884
Biowin2 (Non-Linear Model) : 0.7764
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9246 (weeks )
Biowin4 (Primary Survey Model) : 3.6685 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4060
Biowin6 (MITI Non-Linear Model): 0.3784
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3967
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.1554
BioHC Half-Life (days) : 1.4301
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.07E+003 Pa (8.03 mm Hg)
Log Koa (Koawin est ): 3.033
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.8E-009
Octanol/air (Koa) model: 2.65E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.01E-007
Mackay model : 2.24E-007
Octanol/air (Koa) model: 2.12E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 261.5093 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.449 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.650 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.63E-007 (Junge-Pankow, Mackay avg)
2.12E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 589.4 L/kg (MCI method)
Log Koc: 2.770 (MCI method)
Koc : 7130 L/kg (Kow method)
Log Koc: 3.853 (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 = 2.599 (BCF = 397.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7124 days (HL = 5.157 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.083 (BCF = 1210)
Log BAF Arnot-Gobas method (upper trophic) = 3.097 (BAF = 1251)
log Kow used: 4.44 (estimated)
Volatilization from Water:
Henry LC: 0.147 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.142 hours
Half-Life from Model Lake : 105.9 hours (4.413 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.70 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 31.91 percent
Total to Air: 66.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0439 0.0268 1000
Water 86.1 360 1000
Soil 11.9 720 1000
Sediment 1.94 3.24e+003 0
Persistence Time: 71.4 hr