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CAS Number: 4536-88-3
SMILES : c1ccccc1C(C)CCCCCCCCC
CHEM : Benzene, (1-methyldecyl)-
MOL FOR: C17 H28
MOL WT : 232.41
------------------------------ 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) = 7.38
Log Kow (Exper. database match) = 7.63
Exper. Ref: SHERBLOM,PM ET AL. (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00155 (Modified Grain method)
VP (Pa, 25 deg C) : 0.206 (Modified Grain method)
Subcooled liquid VP: 0.00173 mm Hg (25 deg C, Mod-Grain method)
: 0.23 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.009001
log Kow used: 7.63 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0084916 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-001 atm-m3/mole (1.02E+004 Pa-m3/mole)
Group Method: 1.94E-001 atm-m3/mole (1.97E+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: 5.266E-002 atm-m3/mole (5.336E+003 Pa-m3/mole)
VP: 0.00155 mm Hg (source: MPBPVP)
WS: 0.009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.63 (exp database)
Log Kaw used: 0.616 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.014
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9281
Biowin2 (Non-Linear Model) : 0.9807
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9311 (weeks )
Biowin4 (Primary Survey Model) : 3.7179 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4482
Biowin6 (MITI Non-Linear Model): 0.5385
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2268
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5583
BioHC Half-Life (days) : 36.1621
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.231 Pa (0.00173 mm Hg)
Log Koa (Koawin est ): 7.014
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E-005
Octanol/air (Koa) model: 2.54E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00047
Mackay model : 0.00104
Octanol/air (Koa) model: 0.000203
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.3869 E-12 cm3/molecule-sec
Half-Life = 0.582 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.981 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000754 (Junge-Pankow, Mackay avg)
0.000203 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.887E+004 L/kg (MCI method)
Log Koc: 4.949 (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 = 3.219 (BCF = 1655 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9459 days (HL = 8.829 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.543 (BCF = 348.8)
Log BAF Arnot-Gobas method (upper trophic) = 4.354 (BAF = 2.262e+004)
log Kow used: 7.63 (expkow database)
Volatilization from Water:
Henry LC: 0.194 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.56 hours
Half-Life from Model Lake : 144.9 hours (6.035 days)
Removal In Wastewater Treatment:
Total removal: 94.46 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 90.62 percent
Total to Air: 3.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.99 14 1000
Water 20.8 360 1000
Soil 60.5 720 1000
Sediment 16.8 3.24e+003 0
Persistence Time: 414 hr