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CAS Number: 19683-98-8
SMILES : O=C3CC32OCCC(O)(C1(OC1CC=C(C)C)C)C2OC
CHEM :
MOL FOR: C16 H24 O5
MOL WT : 296.37
------------------------------ 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) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.35E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.8E-006 (Modified Grain method)
Subcooled liquid VP: 7.15E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.53E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 87.11
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4102e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-015 atm-m3/mole (1.26E-010 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: 1.947E-010 atm-m3/mole (1.973E-005 Pa-m3/mole)
VP: 4.35E-008 mm Hg (source: MPBPVP)
WS: 87.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (KowWin est)
Log Kaw used: -13.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.435
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9806
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8594 (months )
Biowin4 (Primary Survey Model) : 2.9084 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2968
Biowin6 (MITI Non-Linear Model): 0.0344
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9772
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): 9.53E-005 Pa (7.15E-007 mm Hg)
Log Koa (Koawin est ): 16.435
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0315
Octanol/air (Koa) model: 6.68E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.532
Mackay model : 0.716
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 285.6499 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.960 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.624 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 149.4 L/kg (Kow method)
Log Koc: 2.174 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.175E-001 L/mol-sec
Ka Half-Life at pH 7: 1.869 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.738 (BCF = 54.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3892 days (HL = 0.4081 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.892 (BCF = 77.97)
Log BAF Arnot-Gobas method (upper trophic) = 1.892 (BAF = 77.97)
log Kow used: 3.14 (estimated)
Volatilization from Water:
Henry LC: 1.24E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.128E+011 hours (3.387E+010 days)
Half-Life from Model Lake : 8.867E+012 hours (3.695E+011 days)
Removal In Wastewater Treatment:
Total removal: 7.07 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.94 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 2.78e-008 0.374 1000
Water 37 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 0.0896 1.3e+004 0
Persistence Time: 1.43e+003 hr