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CAS Num: 068555-53-3
SMILES : O(C(OC)CCCCC=CCC)C
CHEM : 3-Nonene, 9,9-dimethoxy-, (Z)-
MOL FOR: C11 H22 O2
MOL WT : 186.30
------------------------------ 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) = 3.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 220.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.19 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 25.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 58.56
log Kow used: 3.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 260.86 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.29E-004 atm-m3/mole (4.35E+001 Pa-m3/mole)
Group Method: 1.62E-004 atm-m3/mole (1.64E+001 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: 7.953E-004 atm-m3/mole (8.059E+001 Pa-m3/mole)
VP: 0.19 mm Hg (source: MPBPVP)
WS: 58.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.45 (KowWin est)
Log Kaw used: -1.756 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.206
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0726
Biowin2 (Non-Linear Model) : 0.0095
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0685 (weeks )
Biowin4 (Primary Survey Model) : 3.8285 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3709
Biowin6 (MITI Non-Linear Model): 0.2883
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4178
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): 23.6 Pa (0.177 mm Hg)
Log Koa (Koawin est ): 5.206
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27E-007
Octanol/air (Koa) model: 3.94E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.59E-006
Mackay model : 1.02E-005
Octanol/air (Koa) model: 3.16E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.2819 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 80.8819 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.751 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.587 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.38E-006 (Junge-Pankow, Mackay avg)
3.16E-006 (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 : 449 L/kg (Kow method)
Log Koc: 2.652 (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 = 1.940 (BCF = 87.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1055 days (HL = 0.7843 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.191 (BCF = 155.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.191 (BAF = 155.4)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 0.000429 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.256 hours
Half-Life from Model Lake : 150 hours (6.249 days)
Removal In Wastewater Treatment:
Total removal: 25.43 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 10.88 percent
Total to Air: 14.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.348 1.32 1000
Water 25.6 360 1000
Soil 73.9 720 1000
Sediment 0.194 3.24e+003 0
Persistence Time: 301 hr