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CAS Number: 62235-06-7
SMILES : CC(=CCCC(=CCCC(=CC=C)C)C)C
CHEM :
MOL FOR: C16 H26
MOL WT : 218.39
------------------------------ 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) = 7.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0106 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.41 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003387
log Kow used: 7.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1331 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.51E+000 atm-m3/mole (3.55E+005 Pa-m3/mole)
Group Method: 2.45E-001 atm-m3/mole (2.48E+004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.993E-001 atm-m3/mole (9.112E+004 Pa-m3/mole)
VP: 0.0106 mm Hg (source: MPBPVP)
WS: 0.00339 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.59 (KowWin est)
Log Kaw used: 2.157 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.433
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6436
Biowin2 (Non-Linear Model) : 0.4769
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7166 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5327 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2989
Biowin6 (MITI Non-Linear Model): 0.1404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1806
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3280
BioHC Half-Life (days) : 2.1282
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.48 Pa (0.0111 mm Hg)
Log Koa (Koawin est ): 5.433
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-006
Octanol/air (Koa) model: 6.65E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-005
Mackay model : 0.000162
Octanol/air (Koa) model: 5.32E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 320.9393 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.996 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 118.000000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 13.985 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000118 (Junge-Pankow, Mackay avg)
5.32E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.465E+004 L/kg (MCI method)
Log Koc: 4.540 (MCI method)
Koc : 3.863E+006 L/kg (Kow method)
Log Koc: 6.587 (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 = 3.837 (BCF = 6867 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9047 days (HL = 80.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.354 (BCF = 2257)
Log BAF Arnot-Gobas method (upper trophic) = 6.346 (BAF = 2.218e+006)
log Kow used: 7.59 (estimated)
Volatilization from Water:
Henry LC: 0.245 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.512 hours
Half-Life from Model Lake : 140.4 hours (5.85 days)
Removal In Wastewater Treatment:
Total removal: 94.62 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 89.72 percent
Total to Air: 4.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0425 0.18 1000
Water 29.6 900 1000
Soil 50 1.8e+003 1000
Sediment 20.3 8.1e+003 0
Persistence Time: 421 hr