This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 013257-44-8
SMILES : O(C(OC)C#CCCCCCC)C
CHEM : 2-Nonynal, dimethyl acetal
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 12.2 (Modified Grain method)
Subcooled liquid VP: 0.122 mm Hg (25 deg C, Mod-Grain method)
: 16.2 Pa (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 v1.00):
Class(es) found:
Propargyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.05E-005 atm-m3/mole (3.09E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.389E-004 atm-m3/mole (1.407E+001 Pa-m3/mole)
VP: 0.0918 mm Hg (source: MPBPVP)
WS: 160 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
1.37E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 146.2 L/kg (MCI method)
Log Koc: 2.165 (MCI method)
Koc : 234.5 L/kg (Kow method)
Log Koc: 2.370 (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 = 1.610 (BCF = 40.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4518 days (HL = 0.3533 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.751 (BCF = 56.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.751 (BAF = 56.42)
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: 27.44 hours (1.143 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 0.71 6.04 1000
Water 26.1 360 1000
Soil 73 720 1000
Sediment 0.198 3.24e+003 0
Persistence Time: 425 hr