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CAS Number: 3569-36-6
SMILES : CC1=C(C(=O)CC1)CC=C
CHEM :
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ 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) = 2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 212.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.284 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 37.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 474.9
log Kow used: 2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 251.81 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.82E-005 atm-m3/mole (5.90E+000 Pa-m3/mole)
Group Method: 1.31E-005 atm-m3/mole (1.33E+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: 1.072E-004 atm-m3/mole (1.086E+001 Pa-m3/mole)
VP: 0.284 mm Hg (source: MPBPVP)
WS: 475 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (KowWin est)
Log Kaw used: -2.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.274
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6895
Biowin2 (Non-Linear Model) : 0.6506
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8757 (weeks )
Biowin4 (Primary Survey Model) : 3.6290 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5325
Biowin6 (MITI Non-Linear Model): 0.6070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0700
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): 35.1 Pa (0.263 mm Hg)
Log Koa (Koawin est ): 5.274
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.56E-008
Octanol/air (Koa) model: 4.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.09E-006
Mackay model : 6.84E-006
Octanol/air (Koa) model: 3.69E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 129.2527 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.993 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 49.259373 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 33.501 Min
Fraction sorbed to airborne particulates (phi):
4.97E-006 (Junge-Pankow, Mackay avg)
3.69E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 88.84 L/kg (MCI method)
Log Koc: 1.949 (MCI method)
Koc : 385.9 L/kg (Kow method)
Log Koc: 2.586 (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 = 1.415 (BCF = 25.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4940 days (HL = 0.3207 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.535 (BCF = 34.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.535 (BAF = 34.29)
log Kow used: 2.65 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 53.35 hours (2.223 days)
Half-Life from Model Lake : 679.9 hours (28.33 days)
Removal In Wastewater Treatment:
Total removal: 4.30 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.48 percent
Total to Air: 0.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0536 0.436 1000
Water 28.3 360 1000
Soil 71.5 720 1000
Sediment 0.154 3.24e+003 0
Persistence Time: 421 hr