SMILES : OC(CCCC(C)C)(C)C
CHEM : 2-Heptanol, 2,6-dimethyl-
CAS NUM: 013254-34-7
MOL FOR: C9 H20 O1
MOL WT : 144.26
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 172.11 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.364 (Mean VP of Antoine & Grain methods)
BP (exp database): 173 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 572
log Kow used: 3.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1017.6 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.12E-005 atm-m3/mole
Group Method: 7.05E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.208E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (KowWin est)
Log Kaw used: -2.774 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.884
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4949
Biowin2 (Non-Linear Model) : 0.3180
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6683 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4862 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4498
Biowin6 (MITI Non-Linear Model): 0.5066
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0957
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 43.2 Pa (0.324 mm Hg)
Log Koa (Koawin est ): 5.884
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.94E-008
Octanol/air (Koa) model: 1.88E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.51E-006
Mackay model : 5.56E-006
Octanol/air (Koa) model: 1.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.0860 E-12 cm3/molecule-sec
Half-Life = 0.965 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.578 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.03E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 28.35
Log Koc: 1.453
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.696 (BCF = 49.68)
log Kow used: 3.11 (estimated)
Volatilization from Water:
Henry LC: 4.12E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 29.11 hours (1.213 days)
Half-Life from Model Lake : 300.3 hours (12.51 days)
Removal In Wastewater Treatment:
Total removal: 8.73 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.53 percent
Total to Air: 2.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.03 23.2 1000
Water 17 900 1000
Soil 81.5 1.8e+003 1000
Sediment 0.496 8.1e+003 0
Persistence Time: 974 hr