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CAS Number: 22414-70-6
SMILES : O=CC(=C)C(C)CC(C)(C)C
CHEM :
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 177.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 149 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 74.8
log Kow used: 3.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 591.95 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 : 3.07E-004 atm-m3/mole (3.11E+001 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: 3.039E-003 atm-m3/mole (3.079E+002 Pa-m3/mole)
VP: 1.12 mm Hg (source: MPBPVP)
WS: 74.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.50 (KowWin est)
Log Kaw used: -1.901 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.401
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7748
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6685 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6684 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7450
Biowin6 (MITI Non-Linear Model): 0.8428
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0192
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): 135 Pa (1.01 mm Hg)
Log Koa (Koawin est ): 5.401
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-008
Octanol/air (Koa) model: 6.18E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.05E-007
Mackay model : 1.78E-006
Octanol/air (Koa) model: 4.94E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.8224 E-12 cm3/molecule-sec
Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.306 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec
Half-Life = 6.297 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.29E-006 (Junge-Pankow, Mackay avg)
4.94E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.99 L/kg (MCI method)
Log Koc: 1.531 (MCI method)
Koc : 428.3 L/kg (Kow method)
Log Koc: 2.632 (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 = 1.975 (BCF = 94.42 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1016 days (HL = 1.264 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.311 (BCF = 204.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.311 (BAF = 204.6)
log Kow used: 3.50 (estimated)
Volatilization from Water:
Henry LC: 0.000307 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.636 hours
Half-Life from Model Lake : 143.8 hours (5.992 days)
Removal In Wastewater Treatment:
Total removal: 23.24 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 12.11 percent
Total to Air: 10.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.91 6.33 1000
Water 38 900 1000
Soil 60 1.8e+003 1000
Sediment 0.134 8.1e+003 0
Persistence Time: 314 hr