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CAS Num: 068991-25-3
SMILES : C(=C(C)CCC=C(C)C)C=O
CHEM : Oils, citron
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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): 217.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0913 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.2 (Mean VP of Antoine & Grain methods)
MP (exp database): <-10 deg C
BP (exp database): 227 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 84.71
log Kow used: 3.45 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1340 mg/L (37 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1101 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.76E-004 atm-m3/mole (3.81E+001 Pa-m3/mole)
Group Method: 4.35E-005 atm-m3/mole (4.41E+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: 2.159E-004 atm-m3/mole (2.188E+001 Pa-m3/mole)
VP: 0.0913 mm Hg (source: MPBPVP)
WS: 84.7 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: -1.813 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.263
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9597
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8851 (weeks )
Biowin4 (Primary Survey Model) : 3.8247 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7831
Biowin6 (MITI Non-Linear Model): 0.8640
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6249
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): 11.4 Pa (0.0858 mm Hg)
Log Koa (Koawin est ): 5.263
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.62E-007
Octanol/air (Koa) model: 4.5E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.47E-006
Mackay model : 2.1E-005
Octanol/air (Koa) model: 3.6E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 136.0296 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.944 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.182999 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.350 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.52E-005 (Junge-Pankow, Mackay avg)
3.6E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 48.65 L/kg (MCI method)
Log Koc: 1.687 (MCI method)
Koc : 401.9 L/kg (Kow method)
Log Koc: 2.604 (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 = 87.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3593 days (HL = 2.287 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.354 (BCF = 225.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.354 (BAF = 226)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 4.35E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 17.87 hours
Half-Life from Model Lake : 298.4 hours (12.43 days)
Removal In Wastewater Treatment:
Total removal: 13.86 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.64 percent
Total to Air: 2.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0747 0.468 1000
Water 30.6 360 1000
Soil 69.2 720 1000
Sediment 0.117 3.24e+003 0
Persistence Time: 374 hr