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CAS Number:
SMILES : CC(C)=C1CCC2(C)CCCC(=C)C2C1
CHEM :
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ 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) = 6.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 257.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0229 (Modified Grain method)
VP (Pa, 25 deg C) : 3.05 (Modified Grain method)
Subcooled liquid VP: 0.0306 mm Hg (25 deg C, Mod-Grain method)
: 4.07 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03883
log Kow used: 6.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.85551 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.15E-001 atm-m3/mole (8.26E+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: 1.586E-001 atm-m3/mole (1.607E+004 Pa-m3/mole)
VP: 0.0229 mm Hg (source: MPBPVP)
WS: 0.0388 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.43 (KowWin est)
Log Kaw used: 1.523 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.907
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4663
Biowin2 (Non-Linear Model) : 0.1657
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3995 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3162
Biowin6 (MITI Non-Linear Model): 0.1722
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5645
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.0019
BioHC Half-Life (days) : 100.4331
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.08 Pa (0.0306 mm Hg)
Log Koa (Koawin est ): 4.907
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.35E-007
Octanol/air (Koa) model: 1.98E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.66E-005
Mackay model : 5.88E-005
Octanol/air (Koa) model: 1.59E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 172.4599 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.744 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 121.199997 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 13.616 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.27E-005 (Junge-Pankow, Mackay avg)
1.59E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.833E+004 L/kg (MCI method)
Log Koc: 4.263 (MCI method)
Koc : 3.804E+005 L/kg (Kow method)
Log Koc: 5.580 (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 = 3.911 (BCF = 8138 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7879 days (HL = 61.36 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.952 (BCF = 8945)
Log BAF Arnot-Gobas method (upper trophic) = 5.963 (BAF = 9.194e+005)
log Kow used: 6.43 (estimated)
Volatilization from Water:
Henry LC: 0.815 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.46 hours
Half-Life from Model Lake : 135.8 hours (5.658 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.98 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 64.43 percent
Total to Air: 34.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.115 0.197 1000
Water 40.8 900 1000
Soil 21 1.8e+003 1000
Sediment 38.1 8.1e+003 0
Persistence Time: 203 hr