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CAS Number: 40076-53-7
SMILES : CC(C)C(O)(C)C=C
CHEM :
MOL FOR: C7 H14 O1
MOL WT : 114.19
------------------------------ 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) = 1.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 126.31 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.98 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 664 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6762
log Kow used: 1.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9883.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-005 atm-m3/mole (1.76E+000 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: 1.107E-004 atm-m3/mole (1.121E+001 Pa-m3/mole)
VP: 4.98 mm Hg (source: MPBPVP)
WS: 6.76E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.99 (KowWin est)
Log Kaw used: -3.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.138
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5093
Biowin2 (Non-Linear Model) : 0.4168
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7347 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5296 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4092
Biowin6 (MITI Non-Linear Model): 0.4188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1233
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): 607 Pa (4.55 mm Hg)
Log Koa (Koawin est ): 5.138
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.95E-009
Octanol/air (Koa) model: 3.37E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.79E-007
Mackay model : 3.96E-007
Octanol/air (Koa) model: 2.7E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.6634 E-12 cm3/molecule-sec
Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.703 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
2.87E-007 (Junge-Pankow, Mackay avg)
2.7E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.84 L/kg (MCI method)
Log Koc: 1.109 (MCI method)
Koc : 41.15 L/kg (Kow method)
Log Koc: 1.614 (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 = 0.982 (BCF = 9.598 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6751 days (HL = 0.2113 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.974 (BCF = 9.421)
Log BAF Arnot-Gobas method (upper trophic) = 0.974 (BAF = 9.421)
log Kow used: 1.99 (estimated)
Volatilization from Water:
Henry LC: 1.74E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 37.05 hours (1.544 days)
Half-Life from Model Lake : 493.8 hours (20.57 days)
Removal In Wastewater Treatment:
Total removal: 3.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.12 percent
Total to Air: 0.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.693 7.07 1000
Water 41.8 900 1000
Soil 57.4 1.8e+003 1000
Sediment 0.105 8.1e+003 0
Persistence Time: 585 hr