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CAS Number: 4534-53-6
SMILES : c1ccccc1C(C)CCCCCCCCCCC
CHEM : Benzene, (1-methyldodecyl)-
MOL FOR: C19 H32
MOL WT : 260.47
------------------------------ 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) = 8.36
Log Kow (Exper. database match) = 8.77
Exper. Ref: SHERBLOM,PM ET AL. (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 329.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000229 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0306 (Modified Grain method)
Subcooled liquid VP: 0.0004 mm Hg (25 deg C, Mod-Grain method)
: 0.0534 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0006698
log Kow used: 8.77 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00080249 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-001 atm-m3/mole (1.81E+004 Pa-m3/mole)
Group Method: 3.88E-001 atm-m3/mole (3.93E+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: 1.172E-001 atm-m3/mole (1.187E+004 Pa-m3/mole)
VP: 0.000229 mm Hg (source: MPBPVP)
WS: 0.00067 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.77 (exp database)
Log Kaw used: 0.862 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.908
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9147
Biowin2 (Non-Linear Model) : 0.9715
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8691 (weeks )
Biowin4 (Primary Survey Model) : 3.6774 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4636
Biowin6 (MITI Non-Linear Model): 0.5506
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2788
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6911
BioHC Half-Life (days) : 49.0972
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0533 Pa (0.0004 mm Hg)
Log Koa (Koawin est ): 7.908
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.62E-005
Octanol/air (Koa) model: 1.99E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00203
Mackay model : 0.00448
Octanol/air (Koa) model: 0.00159
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.2130 E-12 cm3/molecule-sec
Half-Life = 0.504 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.051 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00325 (Junge-Pankow, Mackay avg)
0.00159 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.952E+005 L/kg (MCI method)
Log Koc: 5.470 (MCI method)
Koc : 4.084E+007 L/kg (Kow method)
Log Koc: 7.611 (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 = 2.660 (BCF = 457.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2727 days (HL = 18.74 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.781 (BCF = 60.36)
Log BAF Arnot-Gobas method (upper trophic) = 4.354 (BAF = 2.258e+004)
log Kow used: 8.77 (expkow database)
Volatilization from Water:
Henry LC: 0.388 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.649 hours
Half-Life from Model Lake : 153.3 hours (6.388 days)
Removal In Wastewater Treatment:
Total removal: 94.10 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.85 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.41 12.1 1000
Water 25.4 360 1000
Soil 66 720 1000
Sediment 7.19 3.24e+003 0
Persistence Time: 427 hr