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CAS Number: 394217-22-2
SMILES : CC1CCC2C1CC3CCC2(C=C3)C
CHEM :
MOL FOR: C14 H22
MOL WT : 190.33
------------------------------ 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) = 5.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.064 (Modified Grain method)
VP (Pa, 25 deg C) : 8.53 (Modified Grain method)
Subcooled liquid VP: 0.071 mm Hg (25 deg C, Mod-Grain method)
: 9.47 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4828
log Kow used: 5.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.090977 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-001 atm-m3/mole (1.26E+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: 3.320E-002 atm-m3/mole (3.364E+003 Pa-m3/mole)
VP: 0.064 mm Hg (source: MPBPVP)
WS: 0.483 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.23 (KowWin est)
Log Kaw used: 0.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.525
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4730
Biowin2 (Non-Linear Model) : 0.1951
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5664 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4197 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3751
Biowin6 (MITI Non-Linear Model): 0.1407
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2466
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.7769
BioHC Half-Life (days) : 598.2247
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.47 Pa (0.071 mm Hg)
Log Koa (Koawin est ): 4.525
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.17E-007
Octanol/air (Koa) model: 8.22E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.14E-005
Mackay model : 2.54E-005
Octanol/air (Koa) model: 6.58E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.2168 E-12 cm3/molecule-sec
Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.777 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1.84E-005 (Junge-Pankow, Mackay avg)
6.58E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.222E+004 L/kg (MCI method)
Log Koc: 4.087 (MCI method)
Koc : 3.457E+004 L/kg (Kow method)
Log Koc: 4.539 (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 = 3.120 (BCF = 1318 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1521 days (HL = 14.19 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.586 (BCF = 3858)
Log BAF Arnot-Gobas method (upper trophic) = 3.917 (BAF = 8252)
log Kow used: 5.23 (estimated)
Volatilization from Water:
Henry LC: 0.124 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.414 hours
Half-Life from Model Lake : 131.1 hours (5.463 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.59 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 54.85 percent
Total to Air: 43.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.15 3.1 1000
Water 26.5 900 1000
Soil 53.8 1.8e+003 1000
Sediment 18.6 8.1e+003 0
Persistence Time: 295 hr