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CAS Number: 20071-49-2
SMILES : CC12CCCC(=C)C1C3C(C3(C)C)CC2
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) = 6.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0456 (Modified Grain method)
VP (Pa, 25 deg C) : 6.08 (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): 0.06576
log Kow used: 6.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.032021 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.93E-001 atm-m3/mole (2.97E+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: 1.865E-001 atm-m3/mole (1.889E+004 Pa-m3/mole)
VP: 0.0456 mm Hg (source: MPBPVP)
WS: 0.0658 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.16 (KowWin est)
Log Kaw used: 1.078 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.082
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2824
Biowin2 (Non-Linear Model) : 0.0342
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3233 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2460 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3890
Biowin6 (MITI Non-Linear Model): 0.1589
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6999
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 3.6699
BioHC Half-Life (days) : 4676.2314
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.47 Pa (0.071 mm Hg)
Log Koa (Koawin est ): 5.082
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.17E-007
Octanol/air (Koa) model: 2.96E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.14E-005
Mackay model : 2.54E-005
Octanol/air (Koa) model: 2.37E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.6343 E-12 cm3/molecule-sec
Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.227 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.84E-005 (Junge-Pankow, Mackay avg)
2.37E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.705E+004 L/kg (MCI method)
Log Koc: 4.232 (MCI method)
Koc : 2.218E+005 L/kg (Kow method)
Log Koc: 5.346 (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 = 3.734 (BCF = 5417 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3361 days (HL = 21.68 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.723 (BCF = 5286)
Log BAF Arnot-Gobas method (upper trophic) = 4.989 (BAF = 9.753e+004)
log Kow used: 6.16 (estimated)
Volatilization from Water:
Henry LC: 0.293 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.462 hours
Half-Life from Model Lake : 135.8 hours (5.659 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.43 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 66.00 percent
Total to Air: 32.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.59 3.73 1000
Water 30.9 900 1000
Soil 39 1.8e+003 1000
Sediment 28.5 8.1e+003 0
Persistence Time: 260 hr