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CAS Number: 855126-75-9
SMILES : CC(C)=CCCC1CCC(CCC=C(C)C)(CC1)C=C
CHEM :
MOL FOR: C20 H34
MOL WT : 274.49
------------------------------ 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) = 9.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 329.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00057 (Modified Grain method)
VP (Pa, 25 deg C) : 0.076 (Modified Grain method)
Subcooled liquid VP: 0.000805 mm Hg (25 deg C, Mod-Grain method)
: 0.107 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.582e-005
log Kow used: 9.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.003338 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.68E+000 atm-m3/mole (5.75E+005 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: 4.493E+000 atm-m3/mole (4.552E+005 Pa-m3/mole)
VP: 0.00057 mm Hg (source: MPBPVP)
WS: 4.58E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.41 (KowWin est)
Log Kaw used: 2.366 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.044
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4329
Biowin2 (Non-Linear Model) : 0.0684
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3805 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2983 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2847
Biowin6 (MITI Non-Linear Model): 0.0958
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5207
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3915
BioHC Half-Life (days) : 24.6300
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.107 Pa (0.000805 mm Hg)
Log Koa (Koawin est ): 7.044
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.8E-005
Octanol/air (Koa) model: 2.72E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00101
Mackay model : 0.00223
Octanol/air (Koa) model: 0.000217
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 215.0300 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.597 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.150 Min
Fraction sorbed to airborne particulates (phi):
0.00162 (Junge-Pankow, Mackay avg)
0.000217 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.448E+005 L/kg (MCI method)
Log Koc: 5.538 (MCI method)
Koc : 1.467E+008 L/kg (Kow method)
Log Koc: 8.167 (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 = 2.942 (BCF = 874.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3225 days (HL = 210.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.028 (BCF = 106.7)
Log BAF Arnot-Gobas method (upper trophic) = 5.546 (BAF = 3.519e+005)
log Kow used: 9.41 (estimated)
Volatilization from Water:
Henry LC: 5.68 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.691 hours
Half-Life from Model Lake : 157.4 hours (6.557 days)
Removal In Wastewater Treatment:
Total removal: 94.27 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 91.94 percent
Total to Air: 1.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0714 0.252 1000
Water 57.8 900 1000
Soil 33 1.8e+003 1000
Sediment 9.15 8.1e+003 0
Persistence Time: 319 hr