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CAS Num: 000707-29-9

SMILES : O(C(OCC1(C)C)(CCCC2)C2)C1

CHEM : 1,5-Dioxaspiro 5.5 undecane, 3,3-dimethyl-

MOL FOR: C11 H20 O2

MOL WT : 184.28

------------------------------ 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) = 3.99

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 230.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 40.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0822 (Modified Grain method)

VP (Pa, 25 deg C) : 11 (Modified Grain method)

Subcooled liquid VP: 0.113 mm Hg (25 deg C, Mod-Grain method)

: 15.1 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 20.47

log Kow used: 3.99 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 538.19 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.49E-005 atm-m3/mole (9.61E+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: 9.737E-004 atm-m3/mole (9.866E+001 Pa-m3/mole)

VP: 0.0822 mm Hg (source: MPBPVP)

WS: 20.5 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.99 (KowWin est)

Log Kaw used: -2.411 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.401

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4028

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3504 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2555 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4410

Biowin6 (MITI Non-Linear Model): 0.3738

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3461

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): 15.1 Pa (0.113 mm Hg)

Log Koa (Koawin est ): 6.401

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.99E-007

Octanol/air (Koa) model: 6.18E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.19E-006

Mackay model : 1.59E-005

Octanol/air (Koa) model: 4.94E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.6311 E-12 cm3/molecule-sec

Half-Life = 0.402 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.820 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.16E-005 (Junge-Pankow, Mackay avg)

4.94E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 111.6 L/kg (MCI method)

Log Koc: 2.048 (MCI method)

Koc : 893.1 L/kg (Kow method)

Log Koc: 2.951 (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 = 2.301 (BCF = 199.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3855 days (HL = 2.429 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.709 (BCF = 511.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.710 (BAF = 512.7)

log Kow used: 3.99 (estimated)

Volatilization from Water:

Henry LC: 9.49E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.76 hours

Half-Life from Model Lake : 220.3 hours (9.179 days)

Removal In Wastewater Treatment:

Total removal: 32.35 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 28.77 percent

Total to Air: 3.28 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.899 9.64 1000

Water 21.9 900 1000

Soil 77 1.8e+003 1000

Sediment 0.16 8.1e+003 0

Persistence Time: 704 hr

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