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CAS Number:
SMILES : O=C2C(O)(C)C1(CCCCCC1)C(C2)C
CHEM :
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ 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) = 3.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.65E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00219 (Modified Grain method)
Subcooled liquid VP: 6.84E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00911 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 103.8
log Kow used: 3.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 196.54 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 : 2.55E-005 atm-m3/mole (2.59E+000 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: 4.399E-008 atm-m3/mole (4.457E-003 Pa-m3/mole)
VP: 1.65E-005 mm Hg (source: MPBPVP)
WS: 104 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.61 (KowWin est)
Log Kaw used: -2.982 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.592
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2864
Biowin2 (Non-Linear Model) : 0.0203
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2877 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2152 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4908
Biowin6 (MITI Non-Linear Model): 0.4135
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1841
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): 0.00912 Pa (6.84E-005 mm Hg)
Log Koa (Koawin est ): 6.592
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000329
Octanol/air (Koa) model: 9.59E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0117
Mackay model : 0.0256
Octanol/air (Koa) model: 7.67E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.8234 E-12 cm3/molecule-sec
Half-Life = 0.676 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.112 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0187 (Junge-Pankow, Mackay avg)
7.67E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.81 L/kg (MCI method)
Log Koc: 1.805 (MCI method)
Koc : 508.2 L/kg (Kow method)
Log Koc: 2.706 (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 = 2.048 (BCF = 111.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0800 days (HL = 1.202 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.365 (BCF = 231.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.365 (BAF = 232)
log Kow used: 3.61 (estimated)
Volatilization from Water:
Henry LC: 2.55E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 34.78 hours (1.449 days)
Half-Life from Model Lake : 501 hours (20.87 days)
Removal In Wastewater Treatment:
Total removal: 16.86 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.48 percent
Total to Air: 1.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.04 16.2 1000
Water 26.7 900 1000
Soil 72.1 1.8e+003 1000
Sediment 0.132 8.1e+003 0
Persistence Time: 772 hr