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CAS Number: 87376-64-5
SMILES : CC1(CCCC2(C1CC(C34C2CCC(C3)C5(C4O5)C)O)C)CO
CHEM :
MOL FOR: C20 H32 O3
MOL WT : 320.48
------------------------------ 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) = 3.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 406.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.18E-007 (Modified Grain method)
Subcooled liquid VP: 4.98E-008 mm Hg (25 deg C, Mod-Grain method)
: 6.65E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.229
log Kow used: 3.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.067 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.96E-010 atm-m3/mole (1.01E-004 Pa-m3/mole)
Group Method: 5.35E-015 atm-m3/mole (5.42E-010 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.508E-011 atm-m3/mole (9.634E-006 Pa-m3/mole)
VP: 1.63E-009 mm Hg (source: MPBPVP)
WS: 7.23 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.64 (KowWin est)
Log Kaw used: -7.390 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.030
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1706
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9538 (months )
Biowin4 (Primary Survey Model) : 3.0208 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6039
Biowin6 (MITI Non-Linear Model): 0.1502
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3481
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): 6.64E-006 Pa (4.98E-008 mm Hg)
Log Koa (Koawin est ): 11.030
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.452
Octanol/air (Koa) model: 0.0263
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.942
Mackay model : 0.973
Octanol/air (Koa) model: 0.678
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.2134 E-12 cm3/molecule-sec
Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.273 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.958 (Junge-Pankow, Mackay avg)
0.678 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 534.8 L/kg (MCI method)
Log Koc: 2.728 (MCI method)
Koc : 105.9 L/kg (Kow method)
Log Koc: 2.025 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.277E-002 L/mol-sec
Ka Half-Life at pH 7: 17.203 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.070 (BCF = 117.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4269 days (HL = 2.673 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.515 (BCF = 327.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.516 (BAF = 327.9)
log Kow used: 3.64 (estimated)
Volatilization from Water:
Henry LC: 9.96E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.052E+006 hours (4.385E+004 days)
Half-Life from Model Lake : 1.148E+007 hours (4.783E+005 days)
Removal In Wastewater Treatment:
Total removal: 16.63 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.42 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 0.0593 6.55 1000
Water 12 1.44e+003 1000
Soil 87.6 2.88e+003 1000
Sediment 0.395 1.3e+004 0
Persistence Time: 2.19e+003 hr