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CAS Number: 18454-60-9
SMILES : CC1=CCC(=CC2=C1C=CC2=C)C(=C)C
CHEM :
MOL FOR: C15 H16
MOL WT : 196.29
------------------------------ 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) = 6.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 275.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00635 (Modified Grain method)
VP (Pa, 25 deg C) : 0.846 (Modified Grain method)
Subcooled liquid VP: 0.0126 mm Hg (25 deg C, Mod-Grain method)
: 1.67 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05057
log Kow used: 6.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.92251 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-001 atm-m3/mole (2.01E+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: 3.243E-002 atm-m3/mole (3.286E+003 Pa-m3/mole)
VP: 0.00635 mm Hg (source: MPBPVP)
WS: 0.0506 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.35 (KowWin est)
Log Kaw used: 0.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.440
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6541
Biowin2 (Non-Linear Model) : 0.5551
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7654 (weeks )
Biowin4 (Primary Survey Model) : 3.5645 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1982
Biowin6 (MITI Non-Linear Model): 0.0668
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0313
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9134
BioHC Half-Life (days) : 8.1913
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.68 Pa (0.0126 mm Hg)
Log Koa (Koawin est ): 5.440
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E-006
Octanol/air (Koa) model: 6.76E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.45E-005
Mackay model : 0.000143
Octanol/air (Koa) model: 5.41E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 398.6835 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.316 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 69.254997 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 23.828 Min
Fraction sorbed to airborne particulates (phi):
0.000104 (Junge-Pankow, Mackay avg)
5.41E-006 (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 : 3.242E+005 L/kg (Kow method)
Log Koc: 5.511 (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 = 3.854 (BCF = 7140 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9347 days (HL = 86.04 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.047 (BCF = 1.113e+004)
Log BAF Arnot-Gobas method (upper trophic) = 6.093 (BAF = 1.24e+006)
log Kow used: 6.35 (estimated)
Volatilization from Water:
Henry LC: 0.199 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.434 hours
Half-Life from Model Lake : 133.1 hours (5.547 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.40 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 71.91 percent
Total to Air: 25.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.109 0.246 1000
Water 28.7 360 1000
Soil 56.3 720 1000
Sediment 14.9 3.24e+003 0
Persistence Time: 222 hr