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CAS Number:
SMILES : Cc1ccc(cc1)C(=C)CCCC(C)C
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) = 6.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0117 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.56 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1541
log Kow used: 6.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.15313 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.97E-002 atm-m3/mole (2.00E+003 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: 2.021E-002 atm-m3/mole (2.048E+003 Pa-m3/mole)
VP: 0.0117 mm Hg (source: MPBPVP)
WS: 0.154 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.37 (KowWin est)
Log Kaw used: -0.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.464
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7059
Biowin2 (Non-Linear Model) : 0.6710
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6772 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4873 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2953
Biowin6 (MITI Non-Linear Model): 0.2239
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3115
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8938
BioHC Half-Life (days) : 7.8308
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.59 Pa (0.0119 mm Hg)
Log Koa (Koawin est ): 6.464
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E-006
Octanol/air (Koa) model: 7.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.83E-005
Mackay model : 0.000151
Octanol/air (Koa) model: 5.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.0173 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.037 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.00011 (Junge-Pankow, Mackay avg)
5.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.981E+004 L/kg (MCI method)
Log Koc: 4.297 (MCI method)
Koc : 3.374E+005 L/kg (Kow method)
Log Koc: 5.528 (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 = 3.871 (BCF = 7430 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2002 days (HL = 15.86 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.565 (BCF = 3676)
Log BAF Arnot-Gobas method (upper trophic) = 4.834 (BAF = 6.829e+004)
log Kow used: 6.37 (estimated)
Volatilization from Water:
Henry LC: 0.0197 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.494 hours
Half-Life from Model Lake : 135.6 hours (5.649 days)
Removal In Wastewater Treatment:
Total removal: 94.13 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 88.02 percent
Total to Air: 5.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.152 1.35 1000
Water 10.8 900 1000
Soil 78.1 1.8e+003 1000
Sediment 11 8.1e+003 0
Persistence Time: 770 hr