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CAS Num: 065405-68-7
SMILES : O=C(C(CCCC)CO)C
CHEM : 2-Heptanone, 3-(hydroxymethyl)-
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------------ 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) = 0.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 226.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0143 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.91 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.8e+004
log Kow used: 0.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55847 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.47E-009 atm-m3/mole (7.57E-004 Pa-m3/mole)
Group Method: 3.97E-009 atm-m3/mole (4.02E-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: 3.991E-008 atm-m3/mole (4.043E-003 Pa-m3/mole)
VP: 0.0143 mm Hg (source: MPBPVP)
WS: 6.8E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.68 (KowWin est)
Log Kaw used: -6.515 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.195
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9529
Biowin2 (Non-Linear Model) : 0.9698
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3163 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0160 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7098
Biowin6 (MITI Non-Linear Model): 0.8649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0382
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): 1.77 Pa (0.0133 mm Hg)
Log Koa (Koawin est ): 7.195
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E-006
Octanol/air (Koa) model: 3.85E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.11E-005
Mackay model : 0.000135
Octanol/air (Koa) model: 0.000308
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.4019 E-12 cm3/molecule-sec
Half-Life = 0.477 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.730 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.82E-005 (Junge-Pankow, Mackay avg)
0.000308 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 12.17 L/kg (Kow method)
Log Koc: 1.085 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5090 days (HL = 0.03098 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.069 (BCF = 1.172)
Log BAF Arnot-Gobas method (upper trophic) = 0.069 (BAF = 1.172)
log Kow used: 0.68 (estimated)
Volatilization from Water:
Henry LC: 3.97E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.771E+005 hours (7380 days)
Half-Life from Model Lake : 1.932E+006 hours (8.051E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.122 11.5 1000
Water 28.7 208 1000
Soil 71.1 416 1000
Sediment 0.0604 1.87e+003 0
Persistence Time: 398 hr