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CAS Number: 147545-38-8
SMILES : CC(C)C1CC(C(=C)C2C1C(CC2)C(=O)C)O
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.22E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000829 (Modified Grain method)
Subcooled liquid VP: 2.74E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00366 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 397.3
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 204.06 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 : 9.28E-009 atm-m3/mole (9.41E-004 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: 4.869E-009 atm-m3/mole (4.933E-004 Pa-m3/mole)
VP: 6.22E-006 mm Hg (source: MPBPVP)
WS: 397 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -6.421 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.181
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8006
Biowin2 (Non-Linear Model) : 0.5786
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8143 (weeks )
Biowin4 (Primary Survey Model) : 3.6140 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3722
Biowin6 (MITI Non-Linear Model): 0.0845
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1374
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): 0.00365 Pa (2.74E-005 mm Hg)
Log Koa (Koawin est ): 9.181
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000821
Octanol/air (Koa) model: 0.000372
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0288
Mackay model : 0.0616
Octanol/air (Koa) model: 0.0289
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.1225 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.563 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.0452 (Junge-Pankow, Mackay avg)
0.0289 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 193.6 L/kg (MCI method)
Log Koc: 2.287 (MCI method)
Koc : 172.1 L/kg (Kow method)
Log Koc: 2.236 (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 = 1.490 (BCF = 30.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2057 days (HL = 1.606 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.755 (BCF = 56.86)
Log BAF Arnot-Gobas method (upper trophic) = 1.755 (BAF = 56.87)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 9.28E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.7E+004 hours (4042 days)
Half-Life from Model Lake : 1.058E+006 hours (4.41E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.99 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.106 2.75 1000
Water 21.1 360 1000
Soil 78.6 720 1000
Sediment 0.196 3.24e+003 0
Persistence Time: 606 hr