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CAS Number: 5682-69-9
SMILES : O=C1C=C(CC)CC1
CHEM :
MOL FOR: C7 H10 O1
MOL WT : 110.16
------------------------------ 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) = 1.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 175.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 218 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3502
log Kow used: 1.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1420.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.76E-005 atm-m3/mole (3.81E+000 Pa-m3/mole)
Group Method: 4.66E-006 atm-m3/mole (4.72E-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: 6.747E-005 atm-m3/mole (6.836E+000 Pa-m3/mole)
VP: 1.63 mm Hg (source: MPBPVP)
WS: 3.5E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.75 (KowWin est)
Log Kaw used: -2.813 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.563
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7019
Biowin2 (Non-Linear Model) : 0.7294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9333 (weeks )
Biowin4 (Primary Survey Model) : 3.6666 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5976
Biowin6 (MITI Non-Linear Model): 0.7557
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0771
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): 199 Pa (1.49 mm Hg)
Log Koa (Koawin est ): 4.563
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E-008
Octanol/air (Koa) model: 8.97E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.45E-007
Mackay model : 1.21E-006
Octanol/air (Koa) model: 7.18E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.1940 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.562 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
8.77E-007 (Junge-Pankow, Mackay avg)
7.18E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.18 L/kg (MCI method)
Log Koc: 1.465 (MCI method)
Koc : 122.7 L/kg (Kow method)
Log Koc: 2.089 (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 = 0.820 (BCF = 6.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9021 days (HL = 0.1253 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.736 (BCF = 5.447)
Log BAF Arnot-Gobas method (upper trophic) = 0.736 (BAF = 5.447)
log Kow used: 1.75 (estimated)
Volatilization from Water:
Henry LC: 4.66E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 132.9 hours (5.539 days)
Half-Life from Model Lake : 1538 hours (64.09 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 0.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.215 1.7 1000
Water 33.9 360 1000
Soil 65.8 720 1000
Sediment 0.103 3.24e+003 0
Persistence Time: 396 hr