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CAS Number: 2216-34-4
SMILES : CCCC(C)CCCC
CHEM : 4-Methyloctane
MOL FOR: C9 H20
MOL WT : 128.26
------------------------------ 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) = 4.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 129.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -67.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.17 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 956 (Mean VP of Antoine & Grain methods)
MP (exp database): -113.3 deg C
BP (exp database): 142.4 deg C
VP (exp database): 6.83E+00 mm Hg (9.11E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.691
log Kow used: 4.69 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.115 mg/L (25 deg C)
Exper. Ref: KERTES,AS (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.47708 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.00E+000 atm-m3/mole (4.05E+005 Pa-m3/mole)
Group Method: 5.73E+000 atm-m3/mole (5.81E+005 Pa-m3/mole)
Exper Database: 1.00E+01 atm-m3/mole (1.01E+006 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: 4.497E-001 atm-m3/mole (4.556E+004 Pa-m3/mole)
VP: 7.17 mm Hg (source: MPBPVP)
WS: 2.69 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.69 (KowWin est)
Log Kaw used: 2.612 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7949
Biowin2 (Non-Linear Model) : 0.9540
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2141 (weeks )
Biowin4 (Primary Survey Model) : 3.9318 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5282
Biowin6 (MITI Non-Linear Model): 0.7169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2437
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8221
BioHC Half-Life (days) : 6.6391
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 911 Pa (6.83 mm Hg)
Log Koa (Koawin est ): 2.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.29E-009
Octanol/air (Koa) model: 2.94E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.19E-007
Mackay model : 2.64E-007
Octanol/air (Koa) model: 2.35E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.9737 E-12 cm3/molecule-sec
Half-Life = 1.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.869 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.91E-007 (Junge-Pankow, Mackay avg)
2.35E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 700.8 L/kg (MCI method)
Log Koc: 2.846 (MCI method)
Koc : 1.175E+004 L/kg (Kow method)
Log Koc: 4.070 (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 = 2.760 (BCF = 575.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2739 days (HL = 1.879 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.829 (BCF = 674.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.833 (BAF = 680.8)
log Kow used: 4.69 (estimated)
Volatilization from Water:
Henry LC: 10 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.156 hours
Half-Life from Model Lake : 107.6 hours (4.482 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.98 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 39.59 percent
Total to Air: 60.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 26.1 26.4 1000
Water 71.1 360 1000
Soil 0.935 720 1000
Sediment 1.85 3.24e+003 0
Persistence Time: 86.5 hr