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CAS Num: 031367-46-1
SMILES : CCCCC(C)C(C)O
CHEM : 3-Methyl-2-heptanol
MOL FOR: C8 H18 O1
MOL WT : 130.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 2.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 169.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -38.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.542 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 72.3 (Mean VP of Antoine & Grain methods)
BP (exp database): 166.1 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1594
log Kow used: 2.66 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1140 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2154.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.10E-005 atm-m3/mole (3.14E+000 Pa-m3/mole)
Group Method: 7.73E-005 atm-m3/mole (7.84E+000 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: 5.827E-005 atm-m3/mole (5.904E+000 Pa-m3/mole)
VP: 0.542 mm Hg (source: MPBPVP)
WS: 1.59E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.66 (KowWin est)
Log Kaw used: -2.897 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.557
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9527
Biowin2 (Non-Linear Model) : 0.9840
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3697 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0584 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5340
Biowin6 (MITI Non-Linear Model): 0.7145
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1587
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 64.4 Pa (0.483 mm Hg)
Log Koa (Koawin est ): 5.557
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.66E-008
Octanol/air (Koa) model: 8.85E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.68E-006
Mackay model : 3.73E-006
Octanol/air (Koa) model: 7.08E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.9035 E-12 cm3/molecule-sec
Half-Life = 0.673 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.071 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.7E-006 (Junge-Pankow, Mackay avg)
7.08E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.93 L/kg (MCI method)
Log Koc: 1.461 (MCI method)
Koc : 96.6 L/kg (Kow method)
Log Koc: 1.985 (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 = 1.421 (BCF = 26.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6560 days (HL = 0.2208 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.488 (BCF = 30.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.488 (BAF = 30.77)
log Kow used: 2.66 (estimated)
Volatilization from Water:
Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 22.72 hours
Half-Life from Model Lake : 343.5 hours (14.31 days)
Removal In Wastewater Treatment:
Total removal: 5.24 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.50 percent
Total to Air: 1.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.89 16.1 1000
Water 32.8 208 1000
Soil 64.2 416 1000
Sediment 0.0914 1.87e+003 0
Persistence Time: 249 hr