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CAS Number: 118899-63-1
SMILES : CC1(CC2C(O2)(CCC3C(O3)(CC=C1)C)C)C
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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 283.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00284 (Modified Grain method)
VP (Pa, 25 deg C) : 0.379 (Modified Grain method)
Subcooled liquid VP: 0.00834 mm Hg (25 deg C, Mod-Grain method)
: 1.11 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.841
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 110.98 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.21E-006 atm-m3/mole (7.30E-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: 1.126E-004 atm-m3/mole (1.141E+001 Pa-m3/mole)
VP: 0.00284 mm Hg (source: MPBPVP)
WS: 7.84 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: -3.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.691
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6115
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0232 (months )
Biowin4 (Primary Survey Model) : 3.0269 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3326
Biowin6 (MITI Non-Linear Model): 0.0763
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5476
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): 1.11 Pa (0.00834 mm Hg)
Log Koa (Koawin est ): 7.691
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.7E-006
Octanol/air (Koa) model: 1.21E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.74E-005
Mackay model : 0.000216
Octanol/air (Koa) model: 0.000963
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.8403 E-12 cm3/molecule-sec
Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.838 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):
0.000157 (Junge-Pankow, Mackay avg)
0.000963 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 869.5 L/kg (MCI method)
Log Koc: 2.939 (MCI method)
Koc : 1109 L/kg (Kow method)
Log Koc: 3.045 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 6.290E+000 L/mol-sec
Ka Half-Life at pH 7: 12.754 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.413 (BCF = 259 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4303 days (HL = 2.693 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.810 (BCF = 645)
Log BAF Arnot-Gobas method (upper trophic) = 2.812 (BAF = 648.4)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 7.21E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 126.4 hours (5.267 days)
Half-Life from Model Lake : 1508 hours (62.83 days)
Removal In Wastewater Treatment:
Total removal: 38.05 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 37.43 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.101 3.19 1000
Water 14.6 1.44e+003 1000
Soil 84.5 2.88e+003 1000
Sediment 0.81 1.3e+004 0
Persistence Time: 1.54e+003 hr