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CAS Number:
SMILES : CC1=CCCC(C)(C)C1=CC=CC
CHEM :
MOL FOR: C13 H20
MOL WT : 176.30
------------------------------ 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) = 5.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 232.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.107 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.133
log Kow used: 5.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.078 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.12E-001 atm-m3/mole (6.20E+004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.866E-001 atm-m3/mole (1.891E+004 Pa-m3/mole)
VP: 0.107 mm Hg (source: MPBPVP)
WS: 0.133 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.97 (KowWin est)
Log Kaw used: 1.398 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.572
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5881
Biowin2 (Non-Linear Model) : 0.6515
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8958 (weeks )
Biowin4 (Primary Survey Model) : 3.7090 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3211
Biowin6 (MITI Non-Linear Model): 0.1824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6683
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9277
BioHC Half-Life (days) : 8.4672
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 13.5 Pa (0.101 mm Hg)
Log Koa (Koawin est ): 4.572
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-007
Octanol/air (Koa) model: 9.16E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.05E-006
Mackay model : 1.78E-005
Octanol/air (Koa) model: 7.33E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 272.1084 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 278.5684 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 28.302 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.645 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.791248 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 47.433 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 46.670 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.29E-005 (Junge-Pankow, Mackay avg)
7.33E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5854 L/kg (MCI method)
Log Koc: 3.767 (MCI method)
Koc : 1.517E+005 L/kg (Kow method)
Log Koc: 5.181 (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 = 3.606 (BCF = 4034 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1495 days (HL = 14.11 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.607 (BCF = 4048)
Log BAF Arnot-Gobas method (upper trophic) = 4.454 (BAF = 2.848e+004)
log Kow used: 5.97 (estimated)
Volatilization from Water:
Henry LC: 0.612 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.356 hours
Half-Life from Model Lake : 126.1 hours (5.255 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.36 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 60.94 percent
Total to Air: 38.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.534 0.43 1000
Water 67.9 360 1000
Soil 20 720 1000
Sediment 11.6 3.24e+003 0
Persistence Time: 92.1 hr