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CAS Number: 51196-11-3
SMILES : C=C(C)C=1CCC2(C=1)C(C)=CCCC2C
CHEM :
MOL FOR: C15 H22
MOL WT : 202.34
------------------------------ 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) = 7.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 257.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0266 (Modified Grain method)
VP (Pa, 25 deg C) : 3.54 (Modified Grain method)
Subcooled liquid VP: 0.0294 mm Hg (25 deg C, Mod-Grain method)
: 3.92 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.005189
log Kow used: 7.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1022 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.365E+000 atm-m3/mole (1.383E+005 Pa-m3/mole)
VP: 0.0266 mm Hg (source: MPBPVP)
WS: 0.00519 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4673
Biowin2 (Non-Linear Model) : 0.1697
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5399 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4024 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3014
Biowin6 (MITI Non-Linear Model): 0.1105
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3586
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8449
BioHC Half-Life (days) : 69.9705
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.92 Pa (0.0294 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.65E-007
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.76E-005
Mackay model : 6.12E-005
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.6956 E-12 cm3/molecule-sec
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
4.44E-005 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9333 L/kg (MCI method)
Log Koc: 3.970 (MCI method)
Koc : 3.04E+006 L/kg (Kow method)
Log Koc: 6.483 (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 = 3.895 (BCF = 7854 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0303 days (HL = 107.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.511 (BCF = 3246)
Log BAF Arnot-Gobas method (upper trophic) = 6.525 (BAF = 3.346e+006)
log Kow used: 7.47 (estimated)
Volatilization from Water:
Henry LC: 1.36 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.452 hours
Half-Life from Model Lake : 135.1 hours (5.63 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.75 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 77.80 percent
Total to Air: 18.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.786 1.14 1000
Water 74.2 900 1000
Soil 8.64 1.8e+003 1000
Sediment 16.4 8.1e+003 0
Persistence Time: 161 hr