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CAS Number: 10067-28-4
SMILES : CC(CO)=CCCC(=C)C1CC=C(C)CC1
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 5.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.56E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00341 (Modified Grain method)
Subcooled liquid VP: 3.69E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00492 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.629
log Kow used: 5.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.094 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 : 5.95E-005 atm-m3/mole (6.02E+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: 4.557E-006 atm-m3/mole (4.617E-001 Pa-m3/mole)
VP: 2.56E-005 mm Hg (source: MPBPVP)
WS: 1.63 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.66 (KowWin est)
Log Kaw used: -2.614 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.274
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8014
Biowin2 (Non-Linear Model) : 0.7306
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8722 (weeks )
Biowin4 (Primary Survey Model) : 3.6593 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4632
Biowin6 (MITI Non-Linear Model): 0.3079
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2730
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): 0.00492 Pa (3.69E-005 mm Hg)
Log Koa (Koawin est ): 8.274
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00061
Octanol/air (Koa) model: 4.61E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0215
Mackay model : 0.0465
Octanol/air (Koa) model: 0.00368
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 237.8244 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.540 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 87.199997 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.925 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.034 (Junge-Pankow, Mackay avg)
0.00368 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1818 L/kg (MCI method)
Log Koc: 3.260 (MCI method)
Koc : 4409 L/kg (Kow method)
Log Koc: 3.644 (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 = 3.401 (BCF = 2518 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8352 days (HL = 6.842 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.366 (BCF = 2321)
Log BAF Arnot-Gobas method (upper trophic) = 3.645 (BAF = 4416)
log Kow used: 5.66 (estimated)
Volatilization from Water:
Henry LC: 5.95E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 16.12 hours
Half-Life from Model Lake : 300.3 hours (12.51 days)
Removal In Wastewater Treatment:
Total removal: 90.02 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.13 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0301 0.244 1000
Water 22 360 1000
Soil 76.7 720 1000
Sediment 1.29 3.24e+003 0
Persistence Time: 446 hr