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CAS Number: 64340-33-6
SMILES : CC1=CCC2C13C2(CCC4C3C4(C)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) = 6.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0546 (Modified Grain method)
VP (Pa, 25 deg C) : 7.28 (Modified Grain method)
Subcooled liquid VP: 0.0956 mm Hg (25 deg C, Mod-Grain method)
: 12.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03177
log Kow used: 6.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.023903 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.58E-002 atm-m3/mole (8.69E+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: 4.576E-001 atm-m3/mole (4.636E+004 Pa-m3/mole)
VP: 0.0546 mm Hg (source: MPBPVP)
WS: 0.0318 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.55 (KowWin est)
Log Kaw used: 0.545 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0994
Biowin2 (Non-Linear Model) : 0.0065
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1157 (months )
Biowin4 (Primary Survey Model) : 3.0955 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4174
Biowin6 (MITI Non-Linear Model): 0.1556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8001
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.0026
BioHC Half-Life (days) : 100.5892
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 12.7 Pa (0.0956 mm Hg)
Log Koa (Koawin est ): 6.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.35E-007
Octanol/air (Koa) model: 2.48E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.5E-006
Mackay model : 1.88E-005
Octanol/air (Koa) model: 1.99E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.2898 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.406 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
1.37E-005 (Junge-Pankow, Mackay avg)
1.99E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.713E+004 L/kg (MCI method)
Log Koc: 4.234 (MCI method)
Koc : 4.834E+005 L/kg (Kow method)
Log Koc: 5.684 (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 = 3.986 (BCF = 9679 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3292 days (HL = 21.34 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.607 (BCF = 4044)
Log BAF Arnot-Gobas method (upper trophic) = 5.211 (BAF = 1.626e+005)
log Kow used: 6.55 (estimated)
Volatilization from Water:
Henry LC: 0.0858 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.461 hours
Half-Life from Model Lake : 135.2 hours (5.634 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.50 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 82.51 percent
Total to Air: 12.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.353 1.6 1000
Water 18.3 1.44e+003 1000
Soil 61 2.88e+003 1000
Sediment 20.4 1.3e+004 0
Persistence Time: 502 hr