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CAS Number: 1072-05-5
SMILES : CC(C)CCCC(C)C
CHEM : HEPTANE, 2,6-DIMETHYL-
MOL FOR: C9 H20
MOL WT : 128.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 115.07 (Adapted Stein & Brown method)
Melting Pt (deg C): -79.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.81 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.31E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -102.9 deg C
BP (exp database): 135.2 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.11
log Kow used: 4.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.79953 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 6.89E+000 atm-m3/mole (6.99E+005 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: 5.323E-001 atm-m3/mole (5.394E+004 Pa-m3/mole)
VP: 9.81 mm Hg (source: MPBPVP)
WS: 3.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.61 (KowWin est)
Log Kaw used: 2.214 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.396
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6865
Biowin2 (Non-Linear Model) : 0.7663
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9157 (weeks )
Biowin4 (Primary Survey Model) : 3.6627 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3791
Biowin6 (MITI Non-Linear Model): 0.4974
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2641
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8834
BioHC Half-Life (days) : 7.6456
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.21E+003 Pa (9.08 mm Hg)
Log Koa (Koawin est ): 2.396
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E-009
Octanol/air (Koa) model: 6.11E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.95E-008
Mackay model : 1.98E-007
Octanol/air (Koa) model: 4.89E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.6807 E-12 cm3/molecule-sec
Half-Life = 1.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.259 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.44E-007 (Junge-Pankow, Mackay avg)
4.89E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 563.2 L/kg (MCI method)
Log Koc: 2.751 (MCI method)
Koc : 1.001E+004 L/kg (Kow method)
Log Koc: 4.001 (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 v3.00):
Log BCF from regression-based method = 2.712 (BCF = 514.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2227 days (HL = 1.67 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.777 (BCF = 597.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.779 (BAF = 601.5)
log Kow used: 4.61 (estimated)
Volatilization from Water:
Henry LC: 4 atm-m3/mole (estimated by Bond SAR Method)
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: 99.95 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 37.07 percent
Total to Air: 62.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 26.2 26.5 1000
Water 71.1 360 1000
Soil 1.1 720 1000
Sediment 1.54 3.24e+003 0
Persistence Time: 86.4 hr