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CAS Number: 138883-56-4
SMILES : CC1=CC2CCC3C(C24CCC1C4)(CCCC3(C)C)C
CHEM :
MOL FOR: C20 H32
MOL WT : 272.48
------------------------------ 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) = 7.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000245 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0326 (Modified Grain method)
Subcooled liquid VP: 0.00128 mm Hg (25 deg C, Mod-Grain method)
: 0.171 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001557
log Kow used: 7.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00071371 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.54E-001 atm-m3/mole (3.59E+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: 5.642E-002 atm-m3/mole (5.716E+003 Pa-m3/mole)
VP: 0.000245 mm Hg (source: MPBPVP)
WS: 0.00156 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.63 (KowWin est)
Log Kaw used: 1.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.469
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0660
Biowin2 (Non-Linear Model) : 0.0024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9607 (months )
Biowin4 (Primary Survey Model) : 2.9943 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3074
Biowin6 (MITI Non-Linear Model): 0.0735
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4002
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.4464
BioHC Half-Life (days) : 279.5122
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.171 Pa (0.00128 mm Hg)
Log Koa (Koawin est ): 6.469
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-005
Octanol/air (Koa) model: 7.23E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000635
Mackay model : 0.0014
Octanol/air (Koa) model: 5.78E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.7397 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.214 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00102 (Junge-Pankow, Mackay avg)
5.78E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.126E+005 L/kg (MCI method)
Log Koc: 5.495 (MCI method)
Koc : 4.185E+006 L/kg (Kow method)
Log Koc: 6.622 (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 = 3.814 (BCF = 6515 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9647 days (HL = 92.19 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.354 (BCF = 2261)
Log BAF Arnot-Gobas method (upper trophic) = 6.413 (BAF = 2.586e+006)
log Kow used: 7.63 (estimated)
Volatilization from Water:
Henry LC: 0.354 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.687 hours
Half-Life from Model Lake : 156.8 hours (6.534 days)
Removal In Wastewater Treatment:
Total removal: 94.79 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 88.76 percent
Total to Air: 5.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0234 0.506 1000
Water 7.06 1.44e+003 1000
Soil 43.8 2.88e+003 1000
Sediment 49.1 1.3e+004 0
Persistence Time: 1.76e+003 hr