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CAS Number: 13553-02-1
SMILES : CCCCCC=CCC=CC=O
CHEM :
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ 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) = 3.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0339 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.52 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 34.73
log Kow used: 3.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 129.28 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.58E-004 atm-m3/mole (3.63E+001 Pa-m3/mole)
Group Method: 6.74E-005 atm-m3/mole (6.83E+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: 2.135E-004 atm-m3/mole (2.164E+001 Pa-m3/mole)
VP: 0.0339 mm Hg (source: MPBPVP)
WS: 34.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.82 (KowWin est)
Log Kaw used: -1.835 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.655
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0615
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1524 (weeks )
Biowin4 (Primary Survey Model) : 4.0736 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9011
Biowin6 (MITI Non-Linear Model): 0.9399
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3972
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): 4.37 Pa (0.0328 mm Hg)
Log Koa (Koawin est ): 5.655
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.86E-007
Octanol/air (Koa) model: 1.11E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.48E-005
Mackay model : 5.49E-005
Octanol/air (Koa) model: 8.87E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.6790 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 108.8630 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.301 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.179 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.181999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.101 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.98E-005 (Junge-Pankow, Mackay avg)
8.87E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 119.7 L/kg (MCI method)
Log Koc: 2.078 (MCI method)
Koc : 643.8 L/kg (Kow method)
Log Koc: 2.809 (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 = 2.190 (BCF = 154.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2539 days (HL = 1.794 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.560 (BCF = 363.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.561 (BAF = 363.8)
log Kow used: 3.82 (estimated)
Volatilization from Water:
Henry LC: 6.74E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.52 hours
Half-Life from Model Lake : 244.7 hours (10.19 days)
Removal In Wastewater Treatment:
Total removal: 24.92 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.99 percent
Total to Air: 2.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.174 1.16 1000
Water 26 360 1000
Soil 73.7 720 1000
Sediment 0.171 3.24e+003 0
Persistence Time: 396 hr