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CAS Num: 068922-12-3
SMILES : O=C(CC(O)CC(CCC=C(C)C)C)CC
CHEM : 10-Dodecen-3-one, 5-hydroxy-7,11-dimethyl-
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 310.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.7E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00627 (Modified Grain method)
Subcooled liquid VP: 6.99E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00932 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 129.5
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 320.26 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.25E-008 atm-m3/mole (4.30E-003 Pa-m3/mole)
Group Method: 9.30E-009 atm-m3/mole (9.42E-004 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: 1.081E-007 atm-m3/mole (1.095E-002 Pa-m3/mole)
VP: 4.7E-005 mm Hg (source: MPBPVP)
WS: 130 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -5.760 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.160
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8053
Biowin2 (Non-Linear Model) : 0.6128
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8364 (weeks )
Biowin4 (Primary Survey Model) : 3.6284 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4712
Biowin6 (MITI Non-Linear Model): 0.4707
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0166
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): 0.00932 Pa (6.99E-005 mm Hg)
Log Koa (Koawin est ): 9.160
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000322
Octanol/air (Koa) model: 0.000355
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0115
Mackay model : 0.0251
Octanol/air (Koa) model: 0.0276
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 129.0534 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.995 Hrs
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):
0.0183 (Junge-Pankow, Mackay avg)
0.0276 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 109 L/kg (MCI method)
Log Koc: 2.037 (MCI method)
Koc : 389 L/kg (Kow method)
Log Koc: 2.590 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.908 (BCF = 80.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4975 days (HL = 0.318 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.946 (BCF = 88.38)
Log BAF Arnot-Gobas method (upper trophic) = 1.946 (BAF = 88.38)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 9.3E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.472E+004 hours (3947 days)
Half-Life from Model Lake : 1.033E+006 hours (4.306E+004 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 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 0.0401 0.484 1000
Water 25.8 360 1000
Soil 74 720 1000
Sediment 0.16 3.24e+003 0
Persistence Time: 489 hr