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CAS Number: 3350-30-9
SMILES : O=C(CCCC1)CCCC1
CHEM : CYCLONONANONE
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 221.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.141 (Modified Grain method)
VP (Pa, 25 deg C) : 18.8 (Modified Grain method)
MP (exp database): 34 deg C
Subcooled liquid VP: 0.17 mm Hg (25 deg C, Mod-Grain method)
: 22.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 503.8
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6397.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-004 atm-m3/mole (1.21E+001 Pa-m3/mole)
Group Method: 3.62E-005 atm-m3/mole (3.67E+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: 5.164E-005 atm-m3/mole (5.232E+000 Pa-m3/mole)
VP: 0.141 mm Hg (source: MPBPVP)
WS: 504 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -2.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.909
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6876
Biowin2 (Non-Linear Model) : 0.6375
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8668 (weeks )
Biowin4 (Primary Survey Model) : 3.6232 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5705
Biowin6 (MITI Non-Linear Model): 0.7691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5159
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): 22.7 Pa (0.17 mm Hg)
Log Koa (Koawin est ): 4.909
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-007
Octanol/air (Koa) model: 1.99E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.78E-006
Mackay model : 1.06E-005
Octanol/air (Koa) model: 1.59E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.3362 E-12 cm3/molecule-sec
Half-Life = 0.655 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.857 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.68E-006 (Junge-Pankow, Mackay avg)
1.59E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 105.2 L/kg (MCI method)
Log Koc: 2.022 (MCI method)
Koc : 362.1 L/kg (Kow method)
Log Koc: 2.559 (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 v3.01):
Log BCF from regression-based method = 1.382 (BCF = 24.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5079 days (HL = 0.3105 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.494 (BCF = 31.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.494 (BAF = 31.22)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 3.62E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 20.36 hours
Half-Life from Model Lake : 321.4 hours (13.39 days)
Removal In Wastewater Treatment:
Total removal: 5.27 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.27 percent
Total to Air: 1.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.71 15.7 1000
Water 26.8 360 1000
Soil 71.4 720 1000
Sediment 0.162 3.24e+003 0
Persistence Time: 417 hr