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CAS Number: 4176-16-3
SMILES : CC1CCC(C2=C(CCC12)C)C=C(C)C=O
CHEM : (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]
-2-methylprop-2-enal
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000696 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0928 (Modified Grain method)
Subcooled liquid VP: 0.00147 mm Hg (25 deg C, Mod-Grain method)
: 0.197 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.648
log Kow used: 4.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.095 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.56E-004 atm-m3/mole (3.61E+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: 7.551E-005 atm-m3/mole (7.651E+000 Pa-m3/mole)
VP: 0.000696 mm Hg (source: MPBPVP)
WS: 2.65 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.83 (KowWin est)
Log Kaw used: -1.837 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.667
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9282
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5976
Biowin6 (MITI Non-Linear Model): 0.4038
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2847
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): 0.196 Pa (0.00147 mm Hg)
Log Koa (Koawin est ): 6.667
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-005
Octanol/air (Koa) model: 1.14E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000553
Mackay model : 0.00122
Octanol/air (Koa) model: 9.12E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 168.5286 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.762 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 121.182999 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 13.618 Min
Fraction sorbed to airborne particulates (phi):
0.000888 (Junge-Pankow, Mackay avg)
9.12E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 939.2 L/kg (MCI method)
Log Koc: 2.973 (MCI method)
Koc : 2330 L/kg (Kow method)
Log Koc: 3.367 (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 v3.00):
Log BCF from regression-based method = 2.852 (BCF = 711.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5379 days (HL = 34.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.618 (BCF = 4149)
Log BAF Arnot-Gobas method (upper trophic) = 4.017 (BAF = 1.039e+004)
log Kow used: 4.83 (estimated)
Volatilization from Water:
Henry LC: 0.000356 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.938 hours
Half-Life from Model Lake : 166.9 hours (6.952 days)
Removal In Wastewater Treatment:
Total removal: 73.39 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 69.15 percent
Total to Air: 3.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0183 0.198 1000
Water 12.6 900 1000
Soil 86.7 1.8e+003 1000
Sediment 0.655 8.1e+003 0
Persistence Time: 833 hr