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CAS Number: 66717-34-8
SMILES : CCCCCCC=CC=CC
CHEM :
MOL FOR: C11 H20
MOL WT : 152.28
------------------------------ 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) = 5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 198.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.566 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 75.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6242
log Kow used: 5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4241 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.89E-001 atm-m3/mole (8.00E+004 Pa-m3/mole)
Group Method: 4.55E-001 atm-m3/mole (4.62E+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: 1.817E-001 atm-m3/mole (1.841E+004 Pa-m3/mole)
VP: 0.566 mm Hg (source: MPBPVP)
WS: 0.624 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.31 (KowWin est)
Log Kaw used: 1.509 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.801
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8919
Biowin2 (Non-Linear Model) : 0.9894
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4593 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1662 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5318
Biowin6 (MITI Non-Linear Model): 0.6058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1227
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6015
BioHC Half-Life (days) : 3.9944
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 69.3 Pa (0.52 mm Hg)
Log Koa (Koawin est ): 3.801
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.33E-008
Octanol/air (Koa) model: 1.55E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.56E-006
Mackay model : 3.46E-006
Octanol/air (Koa) model: 1.24E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 148.8401 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.862 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):
2.51E-006 (Junge-Pankow, Mackay avg)
1.24E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2644 L/kg (MCI method)
Log Koc: 3.422 (MCI method)
Koc : 4.056E+004 L/kg (Kow method)
Log Koc: 4.608 (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 = 3.173 (BCF = 1489 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7803 days (HL = 6.029 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.315 (BCF = 2066)
Log BAF Arnot-Gobas method (upper trophic) = 3.438 (BAF = 2743)
log Kow used: 5.31 (estimated)
Volatilization from Water:
Henry LC: 0.455 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.261 hours
Half-Life from Model Lake : 117.2 hours (4.884 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.57 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 54.23 percent
Total to Air: 45.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.991 0.574 1000
Water 76.9 208 1000
Soil 18 416 1000
Sediment 4.2 1.87e+003 0
Persistence Time: 63.6 hr