SMILES : O(C(OC)C#CCCCCCC)C
CHEM : 2-Nonynal, dimethyl acetal
CAS NUM: 013257-44-8
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 228.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0918 (Modified Grain method)
Subcooled liquid VP: 0.122 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 160.3
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 375.86 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Propargyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.05E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.389E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -2.904 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.844
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0735
Biowin2 (Non-Linear Model) : 0.0097
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0729 (weeks )
Biowin4 (Primary Survey Model) : 3.8315 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3645
Biowin6 (MITI Non-Linear Model): 0.2885
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2708
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): 16.3 Pa (0.122 mm Hg)
Log Koa (Koawin est ): 5.844
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-007
Octanol/air (Koa) model: 1.71E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-006
Mackay model : 1.48E-005
Octanol/air (Koa) model: 1.37E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.4637 E-12 cm3/molecule-sec
Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.023 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 29.46
Log Koc: 1.469
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 = 1.568 (BCF = 36.95)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 3.05E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 43.05 hours (1.794 days)
Half-Life from Model Lake : 413.2 hours (17.22 days)
Removal In Wastewater Treatment:
Total removal: 6.74 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.04 percent
Total to Air: 1.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.667 6.04 1000
Water 24.3 360 1000
Soil 74.7 720 1000
Sediment 0.363 3.24e+003 0
Persistence Time: 442 hr