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CAS Number: 489-85-0
SMILES : CC1=C2C=CC(=C2C=C(C=C1)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) = 5.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00489 (Modified Grain method)
VP (Pa, 25 deg C) : 0.652 (Modified Grain method)
Subcooled liquid VP: 0.00992 mm Hg (25 deg C, Mod-Grain method)
: 1.32 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1157
log Kow used: 5.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2269 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-001 atm-m3/mole (1.93E+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: 1.092E-002 atm-m3/mole (1.106E+003 Pa-m3/mole)
VP: 0.00489 mm Hg (source: MPBPVP)
WS: 0.116 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.92 (KowWin est)
Log Kaw used: 0.893 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.027
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) : 0.1727
Biowin6 (MITI Non-Linear Model): 0.0530
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0827
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7343
BioHC Half-Life (days) : 5.4243
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.32 Pa (0.00992 mm Hg)
Log Koa (Koawin est ): 5.027
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.27E-006
Octanol/air (Koa) model: 2.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.19E-005
Mackay model : 0.000181
Octanol/air (Koa) model: 2.09E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 436.4368 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.645 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 15.795000 E-17 cm3/molecule-sec
Half-Life = 0.073 Days (at 7E11 mol/cm3)
Half-Life = 1.741 Hrs
Fraction sorbed to airborne particulates (phi):
0.000132 (Junge-Pankow, Mackay avg)
2.09E-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 : 1.373E+005 L/kg (Kow method)
Log Koc: 5.138 (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 = 3.576 (BCF = 3768 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8554 days (HL = 71.68 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.059 (BCF = 1.145e+004)
Log BAF Arnot-Gobas method (upper trophic) = 5.647 (BAF = 4.433e+005)
log Kow used: 5.92 (estimated)
Volatilization from Water:
Henry LC: 0.191 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: 98.36 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 64.67 percent
Total to Air: 33.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.193 0.44 1000
Water 27.5 360 1000
Soil 57.1 720 1000
Sediment 15.2 3.24e+003 0
Persistence Time: 225 hr