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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) = 6.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00829 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1798
log Kow used: 6.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.32741 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-002 atm-m3/mole (2.36E+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: 1.228E-002 atm-m3/mole (1.244E+003 Pa-m3/mole)
VP: 0.00829 mm Hg (source: MPBPVP)
WS: 0.18 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.29 (KowWin est)
Log Kaw used: -0.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.311
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) : 0.2401
Biowin6 (MITI Non-Linear Model): 0.1568
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3435
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7372
BioHC Half-Life (days) : 5.4596
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.14 Pa (0.00853 mm Hg)
Log Koa (Koawin est ): 6.311
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E-006
Octanol/air (Koa) model: 5.02E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.53E-005
Mackay model : 0.000211
Octanol/air (Koa) model: 4.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.2403 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.320 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.000153 (Junge-Pankow, Mackay avg)
4.02E-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 : 2.875E+005 L/kg (Kow method)
Log Koc: 5.459 (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 = 3.819 (BCF = 6594 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2982 days (HL = 19.87 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.665 (BCF = 4628)
Log BAF Arnot-Gobas method (upper trophic) = 4.999 (BAF = 9.979e+004)
log Kow used: 6.29 (estimated)
Volatilization from Water:
Henry LC: 0.0233 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.487 hours
Half-Life from Model Lake : 135.5 hours (5.646 days)
Removal In Wastewater Treatment:
Total removal: 94.30 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 86.36 percent
Total to Air: 7.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0339 0.277 1000
Water 11.1 900 1000
Soil 77.3 1.8e+003 1000
Sediment 11.6 8.1e+003 0
Persistence Time: 737 hr