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CAS Num: 021391-98-0
SMILES : C1(C(=O))=CCC(C(C)C)CC1
CHEM :
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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 213.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.112 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15 (Mean VP of Antoine & Grain methods)
BP (exp database): 223 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 103.2
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1308.4 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 : 1.60E-004 atm-m3/mole (1.62E+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: 2.174E-004 atm-m3/mole (2.203E+001 Pa-m3/mole)
VP: 0.112 mm Hg (source: MPBPVP)
WS: 103 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -2.184 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.524
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) : 0.6986
Biowin6 (MITI Non-Linear Model): 0.8057
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2395
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): 14 Pa (0.105 mm Hg)
Log Koa (Koawin est ): 5.524
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E-007
Octanol/air (Koa) model: 8.2E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.74E-006
Mackay model : 1.71E-005
Octanol/air (Koa) model: 6.56E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.4655 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.273 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
1.24E-005 (Junge-Pankow, Mackay avg)
6.56E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.07 L/kg (MCI method)
Log Koc: 1.725 (MCI method)
Koc : 349.4 L/kg (Kow method)
Log Koc: 2.543 (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 = 1.874 (BCF = 74.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0462 days (HL = 1.112 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.193 (BAF = 155.8)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.718 hours
Half-Life from Model Lake : 165.8 hours (6.91 days)
Removal In Wastewater Treatment:
Total removal: 16.27 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.36 percent
Total to Air: 6.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.878 3.8 1000
Water 30.4 360 1000
Soil 68.6 720 1000
Sediment 0.122 3.24e+003 0
Persistence Time: 309 hr