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CAS Number: 56851-34-4
SMILES : CCCCCCC(C)CC=CC
CHEM :
MOL FOR: C12 H24
MOL WT : 168.33
------------------------------ 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) = 5.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 199.88 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.521 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 69.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.152
log Kow used: 5.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.15111 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E+000 atm-m3/mole (2.35E+005 Pa-m3/mole)
Group Method: 3.54E+000 atm-m3/mole (3.58E+005 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: 7.592E-001 atm-m3/mole (7.692E+004 Pa-m3/mole)
VP: 0.521 mm Hg (source: MPBPVP)
WS: 0.152 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.95 (KowWin est)
Log Kaw used: 1.977 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.973
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8843
Biowin2 (Non-Linear Model) : 0.9867
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4239 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1430 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4708
Biowin6 (MITI Non-Linear Model): 0.5643
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1950
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8752
BioHC Half-Life (days) : 7.5030
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 63.7 Pa (0.478 mm Hg)
Log Koa (Koawin est ): 3.973
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.71E-008
Octanol/air (Koa) model: 2.31E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.7E-006
Mackay model : 3.77E-006
Octanol/air (Koa) model: 1.85E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.7554 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 75.3554 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.894 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.703 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.73E-006 (Junge-Pankow, Mackay avg)
1.85E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4242 L/kg (MCI method)
Log Koc: 3.628 (MCI method)
Koc : 1.457E+005 L/kg (Kow method)
Log Koc: 5.164 (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 = 3.590 (BCF = 3893 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8139 days (HL = 6.515 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.323 (BCF = 2105)
Log BAF Arnot-Gobas method (upper trophic) = 3.736 (BAF = 5442)
log Kow used: 5.95 (estimated)
Volatilization from Water:
Henry LC: 2.32 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.324 hours
Half-Life from Model Lake : 123.2 hours (5.135 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.83 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 58.95 percent
Total to Air: 40.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.53 1.36 1000
Water 83.7 208 1000
Soil 7.07 416 1000
Sediment 6.75 1.87e+003 0
Persistence Time: 59.1 hr