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EC number: 402-470-6 | CAS number: 87172-89-2 CINEOLE ALCOHOL
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Biodegradation in water: screening tests
Administrative data
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Please refer to QMRF and QPRF in the section "Overall remarks" and "Executive summary", respectively.
Data source
Referenceopen allclose all
- Reference Type:
- other: EPIWin calculation
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US-EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Prediction of ready biodegradability based on EPI Suite v4.11 BIOWIN v4.10.
- GLP compliance:
- no
Test material
- Reference substance name:
- (1S,2S)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol
- Cas Number:
- 87172-89-2
- IUPAC Name:
- (1S,2S)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol
- Test material form:
- solid
Constituent 1
Results and discussion
% Degradationopen allclose all
- Key result
- Remarks on result:
- other: Ready biodegradability prediction: Substance is not readily biodegradable.
- Key result
- Remarks on result:
- other: Biowin1: Does not biodegrade fast; Biowin2: Does not biodegrade fast; Biowin3: Weeks-Months; Biowin4: Days-Weeks; Biowin5: Biodegrades fast; BIOWIN6: Does not biodegrade fast
Any other information on results incl. tables
BIOWIN (v4.10) Program Results:
==============================
SMILES : CC(C)C12CCC(O1)(C(C2)O)C
MOL FOR: C10 H18 O2
MOL WT : 170.25
--------------------------- BIOWIN v4.10 Results ----------------------------
Biowin1 (Linear Model Prediction): Does Not Biodegrade Fast
Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months
Biowin4 (Primary Biodegradation Timeframe): Days-Weeks
Biowin5 (MITI Linear Model Prediction): Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO
TYPE |
NUM |
Biowin1 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic alcohol [-OH] |
0.1587 |
0.1587 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
-0.1839 |
-0.3679 |
Frag |
1 |
Aliphatic ether [C-O-C] |
-0.3474 |
-0.3474 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.0811 |
Const |
* |
Equation Constant |
|
0.7475 |
RESULT |
Biowin1 (Linear Biodeg Probability) |
|
0.1100 |
TYPE |
NUM |
Biowin2 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic alcohol [-OH] |
1.1178 |
1.1178 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
-1.7232 |
-3.4464 |
Frag |
1 |
Aliphatic ether [C-O-C] |
-3.4294 |
-3.4294 |
MolWt |
* |
Molecular Weight Parameter |
|
-2.4176 |
RESULT |
Biowin2 (Non-Linear Biodeg Probability) |
|
0.0057 |
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
TYPE |
NUM |
Biowin3 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic alcohol [-OH] |
0.1600 |
0.1600 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
-0.2121 |
-0.4242 |
Frag |
1 |
Aliphatic ether [C-O-C] |
-0.0087 |
-0.0087 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.3762 |
Const |
* |
Equation Constant |
|
3.1992 |
RESULT |
Biowin3 (Survey Model - Ultimate Biodeg) |
|
2.5500 |
TYPE |
NUM |
Biowin4 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic alcohol [-OH] |
0.1294 |
0.1294 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
-0.1534 |
-0.3069 |
Frag |
1 |
Aliphatic ether [C-O-C] |
-0.0097 |
-0.0097 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.2456 |
Const |
* |
Equation Constant |
|
3.8477 |
RESULT |
Biowin4 (Survey Model - Primary Biodeg) |
3.4149 |
|
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
(Primary & Ultimate) 2.00 -> months 1.00 -> longer
TYPE |
NUM |
Biowin5 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic alcohol [-OH] |
0.1611 |
0.1611 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
0.0676 |
0.1352 |
Frag |
1 |
Aliphatic ether [C-O-C] |
0.0015 |
0.0015 |
Frag |
3 |
Methyl [-CH3] |
0.0004 |
0.0012 |
Frag |
1 |
-CH- [linear] |
-0.0507 |
-0.0507 |
Frag |
3 |
-CH2- [cyclic] |
0.0197 |
0.0592 |
Frag |
1 |
-CH - [cyclic] |
0.0124 |
0.0124 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.5065 |
Const |
* |
Equation Constant |
|
0.7121 |
RESULT |
Biowin5 (MITI Linear Biodeg Probability) |
0.5257 |
|
TYPE |
NUM |
Biowin6 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic alcohol [-OH] |
1.0041 |
1.0041 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
0.3990 |
0.7980 |
Frag |
1 |
Aliphatic ether [C-O-C] |
-0.1071 |
-0.1071 |
Frag |
3 |
Methyl [-CH3] |
0.0194 |
0.0583 |
Frag |
1 |
-CH- [linear] |
-0.0998 |
-0.0998 |
Frag |
3 |
-CH2- [cyclic] |
0.2365 |
0.7096 |
Frag |
1 |
-CH - [cyclic] |
-0.1295 |
-0.1295 |
MolWt |
* |
Molecular Weight Parameter |
|
-4.9150 |
RESULT |
Biowin6 (MITI Non-Linear Biodeg Probability) |
0.4611 |
|
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable
A Probability Less Than 0.5 indicates --> NOT Readily Degradable
Ready Biodegradability Prediction: (YES or NO)
----------------------------------------------
Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. "days", "days to weeks", or "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO (not readily biodegradable). This method
is based on application of Bayesian analysis to ready biodegradation data. Biowin5 and 6 also predict ready biodegradability, but for degradation in the OECD301C test only; using data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database.
Applicant's summary and conclusion
- Interpretation of results:
- not readily biodegradable
- Executive summary:
QPRF: BIOWIN v4.10
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Biodegradability
Dependent variable
Biodegradability
3.2
Algorithm
(OECD Principle 2)Model or submodel name
BIOWIN
Model version
v. 4.10
Reference to QMRF
QMRF: Estimation of Aerobic Biodegradability using BIOWIN v4.10 (EPI Suite v4.11): BIOWIN1 to BIOWIN6 and Ready Biodegradability Prediction
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
Descriptor values
- Structure fragments
- Molecular weight
3.3
Applicability domain
(OECD principle 3)Domains (Appendix D, On-Line BIOWIN User’s Guide):
1) Molecular weight
See below (Assessment of estimation domain)
2) Fragments:
See below (Assessment of estimation domain)
3.4
The uncertainty of the prediction
(OECD principle 4)Parameter
BIOWIN model
1
2
3
4
5
6
Total correct
264 / 295
275 / 295
167 / 200
165 / 200
485 / 589
488 / 589
% correct, total
89.5
93.2
83.5
82.5
82.3
82.9
% correct, fast
97.3 (181 / 186)
97.3 (181 / 186)
93.5 (101 / 108)
84.9 (101 / 119)
79.1 (201 / 254)
80.3 (204 / 254)
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The chemical structure influences the biodegradability of the substance. Therefore, chemical fragments were selected having a potential effect on biodegradability. In order to be able to predict the biodegradability probability of substances without these specific fragments, the molecular weight was integrated into the models.
References
- US EPA (2012). On-Line BIOWIN User’s Guide.
Assessment of estimation domain (molecular weight, fragments):
Model:
BIOWIN v4.10
CAS-#:
87172-89-2
SMILES:
CC(C)C12CCC(O1)(C(C2)O)C
Molecular weight (g/mol):
170.25
AppendixD - Fragment Coefficients for Biodegradation Models
BIOWIN1 and BIOWIN2: Linear / Non-Linear Biodegradability
Fragment description
Coefficient
Training set fragment count
No. of instances
of each bond
found for the
current substanceLinear
Non-linear
Min
Max
No. of compounds in training set containing the fragment
Aliphatic alcohol [-OH]
0.15873
1.1178
-
3
34
1
Carbon with 4 single bonds & no hydrogens
-0.18393
-1.7232
-
2
9
2
Aliphatic ether [C-O-C]
-0.34736
-3.4294
-
2
11
1
Molecular Weight
---
---
31.06
697.7
in range
BIOWIN3 and BIOWIN4: Ultimate / Primary biodegradability
Fragment description
Coefficient
Training set fragment count
No. of instances
of each bond
found for the
current substanceUltimate
Primary
Min
Max
No. of compounds in training set containing the fragment
Aliphatic alcohol [-OH]
0.15997
0.12945
-
4
18
1
Carbon with 4 single bonds & no hydrogens
-0.21212
-0.15344
-
3
32
2
Aliphatic ether [C-O-C]
-0.00867
-0.00974
-
5
16
1
Molecular Weight
---
---
53.06
697.65
-
in range
BIOWIN5 and BIOWIN6: MITI Biodegradability Coefficients (Linear / Non-Linear)
Fragment description
Coefficient
Training set fragment count
No. of instances
of each bond
found for the
current substanceLinear
Non-Linear
Min
Max
No. of compounds in training set containing the fragment
Aromatic alcohol [-OH]
0.064226
0.48842336
-
2
65
1
Carbon with 4 single bonds & no hydrogens
0.067617
0.39898879
-
9
53
2
Aliphatic ether [C-O-C]
0.00147
-0.10714727
-
3
34
1
Methyl [-CH3]
0.000411
0.01942827
-
9
295
3
-CH- [linear]
-0.050672
-0.09977022
-
4
63
1
-CH2- [cyclic]
0.019727
0.2365247
-
12
62
3
-CH - [cyclic]
0.012444
-0.12945411
-
6
47
1
Molecular Weight
---
---
30.02
959.2
-
in range
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