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CAS Number: 79379-60-5
SMILES : O=C1OC(C(=C1C)C)CC
CHEM :
MOL FOR: C8 H12 O2
MOL WT : 140.18
------------------------------ 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) = 1.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0309 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.11 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4531
log Kow used: 1.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1633.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-004 atm-m3/mole (2.11E+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: 1.258E-006 atm-m3/mole (1.275E-001 Pa-m3/mole)
VP: 0.0309 mm Hg (source: MPBPVP)
WS: 4.53E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.48 (KowWin est)
Log Kaw used: -2.070 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.550
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8550
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0296 (weeks )
Biowin4 (Primary Survey Model) : 3.8744 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7019
Biowin6 (MITI Non-Linear Model): 0.7830
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8347
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): 4 Pa (0.03 mm Hg)
Log Koa (Koawin est ): 3.550
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.5E-007
Octanol/air (Koa) model: 8.71E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.71E-005
Mackay model : 6E-005
Octanol/air (Koa) model: 6.97E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.5316 E-12 cm3/molecule-sec
Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.018 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
4.35E-005 (Junge-Pankow, Mackay avg)
6.97E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 54.22 L/kg (MCI method)
Log Koc: 1.734 (MCI method)
Koc : 47.66 L/kg (Kow method)
Log Koc: 1.678 (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 = 0.645 (BCF = 4.417 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4294 days (HL = 0.03721 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.419 (BCF = 2.625)
Log BAF Arnot-Gobas method (upper trophic) = 0.419 (BAF = 2.625)
log Kow used: 1.48 (estimated)
Volatilization from Water:
Henry LC: 0.000208 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.541 hours
Half-Life from Model Lake : 148.8 hours (6.201 days)
Removal In Wastewater Treatment:
Total removal: 10.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 9.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.142 0.523 1000
Water 31 360 1000
Soil 68.8 720 1000
Sediment 0.126 3.24e+003 0
Persistence Time: 289 hr