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CAS Number: 38146-67-7
SMILES : Cc1coc2c1CC3C(O3)(CCC4C(C2)(O4)C)C
CHEM :
MOL FOR: C15 H20 O3
MOL WT : 248.32
------------------------------ 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) = 3.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000174 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0232 (Modified Grain method)
Subcooled liquid VP: 0.00104 mm Hg (25 deg C, Mod-Grain method)
: 0.139 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.28
log Kow used: 3.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 127.52 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E-007 atm-m3/mole (1.49E-002 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: 3.492E-006 atm-m3/mole (3.538E-001 Pa-m3/mole)
VP: 0.000174 mm Hg (source: MPBPVP)
WS: 16.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.71 (KowWin est)
Log Kaw used: -5.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.931
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2692
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9843 (months )
Biowin4 (Primary Survey Model) : 2.9575 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1150
Biowin6 (MITI Non-Linear Model): 0.0259
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3779
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): 0.139 Pa (0.00104 mm Hg)
Log Koa (Koawin est ): 8.931
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-005
Octanol/air (Koa) model: 0.000209
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000781
Mackay model : 0.00173
Octanol/air (Koa) model: 0.0165
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 169.9108 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.755 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00125 (Junge-Pankow, Mackay avg)
0.0165 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1943 L/kg (MCI method)
Log Koc: 3.288 (MCI method)
Koc : 625.2 L/kg (Kow method)
Log Koc: 2.796 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 8.661E-001 L/mol-sec
Ka Half-Life at pH 7: 92.626 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.117 (BCF = 131 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0694 days (HL = 0.08523 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.537 (BCF = 34.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.537 (BAF = 34.43)
log Kow used: 3.71 (estimated)
Volatilization from Water:
Henry LC: 1.47E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6278 hours (261.6 days)
Half-Life from Model Lake : 6.862E+004 hours (2859 days)
Removal In Wastewater Treatment:
Total removal: 18.76 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.53 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0415 1.51 1000
Water 13.9 1.44e+003 1000
Soil 84.2 2.88e+003 1000
Sediment 1.86 1.3e+004 0
Persistence Time: 1.66e+003 hr