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CAS Number: 210106-16-4
SMILES : CC34CCC(O)C31CC(CC4)C2(C)COC1(C)O2
CHEM :
MOL FOR: C15 H24 O3
MOL WT : 252.36
------------------------------ 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) = 3.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.47E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000596 (Modified Grain method)
Subcooled liquid VP: 3.08E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0041 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 134
log Kow used: 3.21 (estimated)
no-melting pt equation used
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 134
log Kow used: 3.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 184.73 mg/L
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 184.73 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.64E-010 atm-m3/mole (2.67E-005 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: 1.108E-008 atm-m3/mole (1.122E-003 Pa-m3/mole)
VP: 4.47E-006 mm Hg (source: MPBPVP)
WS: 134 mg/L (source: WSKOWWIN)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.64E-010 atm-m3/mole (2.67E-005 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: 1.108E-008 atm-m3/mole (1.122E-003 Pa-m3/mole)
VP: 4.47E-006 mm Hg (source: MPBPVP)
WS: 134 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (KowWin est)
Log Kaw used: -7.967 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.177
Log Koa (experimental database): None
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (KowWin est)
Log Kaw used: -7.967 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6443
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9356 (months )
Biowin4 (Primary Survey Model) : 2.9799 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5404
Biowin6 (MITI Non-Linear Model): 0.2395
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7625
Ready Biodegradability Prediction: NO
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6443
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9356 (months )
Biowin4 (Primary Survey Model) : 2.9799 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5404
Biowin6 (MITI Non-Linear Model): 0.2395
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7625
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00411 Pa (3.08E-005 mm Hg)
Log Koa (Koawin est ): 11.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000731
Octanol/air (Koa) model: 0.0369
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0257
Mackay model : 0.0552
Octanol/air (Koa) model: 0.747
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00411 Pa (3.08E-005 mm Hg)
Log Koa (Koawin est ): 11.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000731
Octanol/air (Koa) model: 0.0369
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0257
Mackay model : 0.0552
Octanol/air (Koa) model: 0.747
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.9164 E-12 cm3/molecule-sec
Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.477 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0405 (Junge-Pankow, Mackay avg)
0.747 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.9164 E-12 cm3/molecule-sec
Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.477 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0405 (Junge-Pankow, Mackay avg)
0.747 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 78.31 L/kg (MCI method)
Log Koc: 1.894 (MCI method)
Koc : 128.2 L/kg (Kow method)
Log Koc: 2.108 (Kow method)
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 78.31 L/kg (MCI method)
Log Koc: 1.894 (MCI method)
Koc : 128.2 L/kg (Kow method)
Log Koc: 2.108 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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 = 1.787 (BCF = 61.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2976 days (HL = 0.5039 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.976 (BCF = 94.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.976 (BAF = 94.53)
log Kow used: 3.21 (estimated)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.787 (BCF = 61.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2976 days (HL = 0.5039 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.976 (BCF = 94.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.976 (BAF = 94.53)
log Kow used: 3.21 (estimated)
Volatilization from Water:
Henry LC: 2.64E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.523E+006 hours (1.468E+005 days)
Half-Life from Model Lake : 3.843E+007 hours (1.601E+006 days)
Removal In Wastewater Treatment:
Total removal: 7.93 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.79 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 0.0017 6.95 1000
Water 17.8 1.44e+003 1000
Soil 82.1 2.88e+003 1000
Sediment 0.104 1.3e+004 0
Persistence Time: 2.16e+003 hr