This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 16837-94-8
SMILES : O=C(CCCCCC1)C(CCCC1)C
CHEM : CYCLODODECANONE, 2-METHYL-
MOL FOR: C13 H24 O1
MOL WT : 196.34
------------------------------ 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) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00572 (Modified Grain method)
VP (Pa, 25 deg C) : 0.763 (Modified Grain method)
Subcooled liquid VP: 0.00597 mm Hg (25 deg C, Mod-Grain method)
: 0.796 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.685
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 275.89 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.71E-004 atm-m3/mole (3.76E+001 Pa-m3/mole)
Group Method: 2.23E-004 atm-m3/mole (2.26E+001 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: 2.210E-004 atm-m3/mole (2.240E+001 Pa-m3/mole)
VP: 0.00572 mm Hg (source: MPBPVP)
WS: 6.68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -1.819 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.309
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6609
Biowin2 (Non-Linear Model) : 0.4422
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7428 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5423 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4559
Biowin6 (MITI Non-Linear Model): 0.4866
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7961
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): 0.796 Pa (0.00597 mm Hg)
Log Koa (Koawin est ): 6.309
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.77E-006
Octanol/air (Koa) model: 5E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000136
Mackay model : 0.000301
Octanol/air (Koa) model: 4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.0338 E-12 cm3/molecule-sec
Half-Life = 0.485 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.825 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000219 (Junge-Pankow, Mackay avg)
4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1042 L/kg (MCI method)
Log Koc: 3.018 (MCI method)
Koc : 4020 L/kg (Kow method)
Log Koc: 3.604 (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 v3.01):
Log BCF from regression-based method = 2.630 (BCF = 426.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3796 days (HL = 2.397 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.880 (BCF = 758.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.884 (BAF = 765.4)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 0.000223 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.109 hours
Half-Life from Model Lake : 173.2 hours (7.218 days)
Removal In Wastewater Treatment:
Total removal: 58.20 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 53.57 percent
Total to Air: 4.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.796 11.6 1000
Water 12.8 900 1000
Soil 85.6 1.8e+003 1000
Sediment 0.743 8.1e+003 0
Persistence Time: 900 hr