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CAS Number: 18908-16-2
SMILES : Cc1c(cc(cc1)C(=C)C)C
CHEM :
MOL FOR: C11 H14
MOL WT : 146.23
------------------------------ 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) = 4.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.298 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 39.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.52
log Kow used: 4.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.5394 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.27E-003 atm-m3/mole (5.34E+002 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: 5.450E-003 atm-m3/mole (5.523E+002 Pa-m3/mole)
VP: 0.298 mm Hg (source: MPBPVP)
WS: 10.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.54 (KowWin est)
Log Kaw used: -0.667 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.207
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7873
Biowin2 (Non-Linear Model) : 0.8896
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7263 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4997 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3975
Biowin6 (MITI Non-Linear Model): 0.3442
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4204
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4954
BioHC Half-Life (days) : 3.1292
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 36.4 Pa (0.273 mm Hg)
Log Koa (Koawin est ): 5.207
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.24E-008
Octanol/air (Koa) model: 3.95E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.98E-006
Mackay model : 6.59E-006
Octanol/air (Koa) model: 3.16E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.6745 E-12 cm3/molecule-sec
Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.225 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):
4.79E-006 (Junge-Pankow, Mackay avg)
3.16E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1833 L/kg (MCI method)
Log Koc: 3.263 (MCI method)
Koc : 8707 L/kg (Kow method)
Log Koc: 3.940 (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 = 2.660 (BCF = 457.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4783 days (HL = 3.008 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.963 (BCF = 919)
Log BAF Arnot-Gobas method (upper trophic) = 2.970 (BAF = 933.2)
log Kow used: 4.54 (estimated)
Volatilization from Water:
Henry LC: 0.00527 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.368 hours
Half-Life from Model Lake : 116.3 hours (4.847 days)
Removal In Wastewater Treatment:
Total removal: 80.80 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 45.13 percent
Total to Air: 35.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.296 1.39 1000
Water 17.1 900 1000
Soil 80.8 1.8e+003 1000
Sediment 1.77 8.1e+003 0
Persistence Time: 471 hr