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CAS Number: 42438-76-6
SMILES : O=C3C1=CCCC(C)C1(C2C(O)C3OC2(C)C)C
CHEM :
MOL FOR: C15 H22 O3
MOL WT : 250.34
------------------------------ 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) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 350.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.77E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.36E-005 (Modified Grain method)
Subcooled liquid VP: 4.93E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000657 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 49.4
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 488.86 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-011 atm-m3/mole (2.05E-006 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: 3.181E-009 atm-m3/mole (3.223E-004 Pa-m3/mole)
VP: 4.77E-007 mm Hg (source: MPBPVP)
WS: 49.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -9.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.813
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0787
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3505 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2772 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4800
Biowin6 (MITI Non-Linear Model): 0.1080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8228
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): 0.000657 Pa (4.93E-006 mm Hg)
Log Koa (Koawin est ): 12.813
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00456
Octanol/air (Koa) model: 1.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.142
Mackay model : 0.267
Octanol/air (Koa) model: 0.992
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.5406 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.074 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.204 (Junge-Pankow, Mackay avg)
0.992 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 40.48 L/kg (MCI method)
Log Koc: 1.607 (MCI method)
Koc : 480.6 L/kg (Kow method)
Log Koc: 2.682 (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 = 2.130 (BCF = 135 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0765 days (HL = 1.193 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.427 (BCF = 267)
Log BAF Arnot-Gobas method (upper trophic) = 2.427 (BAF = 267.1)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 2.02E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.586E+007 hours (1.911E+006 days)
Half-Life from Model Lake : 5.003E+008 hours (2.085E+007 days)
Removal In Wastewater Treatment:
Total removal: 19.41 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.17 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 0.00023 1.97 1000
Water 23.1 900 1000
Soil 76.8 1.8e+003 1000
Sediment 0.0887 8.1e+003 0
Persistence Time: 1.42e+003 hr